Human Metabolome Database: Predicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_5)

Spectrum Details

HMDB ID:	HMDB0260127
Compound Name:	(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Derivative IUPAC Name:	Not Available
Derivative SMILES:	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O
Derivative InChIKey:	Not Available
Spectrum Type:	Predicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_5) - 70eV, Positive
Splash Key:	Not Available
Notes:	This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.

Spectrum View

Experimental Conditions

Ionization Mode:	Positive
Ionization Energy:	70 eV
Chromatography Type:	Gas Chromatography Column (GC)
Instrument Type:	Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:	0.0001 Da
Molecular Formula:	C36H44N6O6
Molecular Weight (Monoisotopic Mass):	656.3322 Da
Derivative Type:	TBDMS_1_5

Notes

Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)

Documentation

Document Description	Download	File Size
List of m/z values for the spectrum (TXT)	Download file	755 Bytes
mzML formatted file (MZML)	Download file	4.66 KB

References

Not Available

Predicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_5) - 70eV, Positive (HMDB0260127)