CID 6478277

Chembl98344

Structural Information

Molecular Formula
C36H42N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H42N4O7/c1-2-46-33(42)23-20-29(19-22-32(37)41)38-35(44)31(24-27-14-8-4-9-15-27)39-34(43)30(21-18-26-12-6-3-7-13-26)40-36(45)47-25-28-16-10-5-11-17-28/h3-17,20,23,29-31H,2,18-19,21-22,24-25H2,1H3,(H2,37,41)(H,38,44)(H,39,43)(H,40,45)/b23-20+/t29-,30-,31-/m0/s1
InChIKey
KHZDXQCCLCDOSX-GZAFEENDSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.30536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31264 255.7
[M+Na]+ 665.29458 248.1
[M-H]- 641.29808 260.8
[M+NH4]+ 660.33918 252.1
[M+K]+ 681.26852 247.3
[M+H-H2O]+ 625.30262 242.6
[M+HCOO]- 687.30356 271.4
[M+CH3COO]- 701.31921 275.7
[M+Na-2H]- 663.28003 248.6
[M]+ 642.30481 255.7
[M]- 642.30591 255.7
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.