CID 6478165

Chembl318125

Structural Information

Molecular Formula
C37H44N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H44N4O7/c1-26(2)22-31(41-37(46)48-25-29-16-10-5-11-17-29)36(45)40-32(23-27-12-6-3-7-13-27)35(44)39-30(18-20-33(38)42)19-21-34(43)47-24-28-14-8-4-9-15-28/h3-17,19,21,26,30-32H,18,20,22-25H2,1-2H3,(H2,38,42)(H,39,44)(H,40,45)(H,41,46)/b21-19+/t30-,31-,32-/m0/s1
InChIKey
NEUVFNQFFZVEFX-OCFRKDFTSA-N
Compound name
benzyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.321 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32828 259.8
[M+Na]+ 679.31022 251.5
[M-H]- 655.31372 264.8
[M+NH4]+ 674.35482 255.5
[M+K]+ 695.28416 251.4
[M+H-H2O]+ 639.31826 246.9
[M+HCOO]- 701.31920 274.2
[M+CH3COO]- 715.33485 279.2
[M+Na-2H]- 677.29567 251.2
[M]+ 656.32045 259.6
[M]- 656.32155 259.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.