CID 6478274

Chembl317502

Structural Information

Molecular Formula
C35H40N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H40N4O7/c1-2-45-32(41)21-19-28(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(23-26-14-8-4-9-15-26)39-35(44)46-24-27-16-10-5-11-17-27/h3-17,19,21,28-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t28-,29-,30-/m0/s1
InChIKey
QASQDGRNURIJLO-AAJYTJHQSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2897 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29698 251.7
[M+Na]+ 651.27892 244.6
[M-H]- 627.28242 257.1
[M+NH4]+ 646.32352 248.7
[M+K]+ 667.25286 243.9
[M+H-H2O]+ 611.28696 238.7
[M+HCOO]- 673.28790 267.8
[M+CH3COO]- 687.30355 273.0
[M+Na-2H]- 649.26437 245.1
[M]+ 628.28915 251.4
[M]- 628.29025 251.4
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.