CID 6478234

Chembl205747

Structural Information

Molecular Formula
C32H41N3O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H41N3O8/c1-4-42-29(38)18-16-25(15-17-28(36)37)33-30(39)27(20-23-11-7-5-8-12-23)34-31(40)26(19-22(2)3)35-32(41)43-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
JZVXDXUARDDPSU-MQYZGGMBSA-N
Compound name
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.28937 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.29665 245.7
[M+Na]+ 618.27859 239.3
[M-H]- 594.28209 247.5
[M+NH4]+ 613.32319 236.2
[M+K]+ 634.25253 239.8
[M+H-H2O]+ 578.28663 234.6
[M+HCOO]- 640.28757 221.7
[M+CH3COO]- 654.30322 264.2
[M+Na-2H]- 616.26404 236.5
[M]+ 595.28882 247.9
[M]- 595.28992 247.9
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.