CID 492381

Schembl6575786

Structural Information

Molecular Formula
C31H34ClN3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C([C@@H](CN2)Cl)C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O
InChI
InChI=1S/C31H34ClN3O5/c1-18-9-6-7-12-21(18)16-34-31(40)27-26(23(32)17-33-27)29(38)28(37)24(15-20-10-4-3-5-11-20)35-30(39)22-13-8-14-25(36)19(22)2/h3-14,23-24,26-28,33,36-37H,15-17H2,1-2H3,(H,34,40)(H,35,39)/t23-,24+,26?,27+,28+/m1/s1
InChIKey
PJRCVVFVLSIBPR-PMMIDJLBSA-N
Compound name
(2S,4S)-4-chloro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

563.2187 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.22598 232.7
[M+Na]+ 586.20792 232.4
[M-H]- 562.21142 239.5
[M+NH4]+ 581.25252 234.3
[M+K]+ 602.18186 226.7
[M+H-H2O]+ 546.21596 223.2
[M+HCOO]- 608.21690 240.2
[M+CH3COO]- 622.23255 252.5
[M+Na-2H]- 584.19337 224.1
[M]+ 563.21815 230.9
[M]- 563.21925 230.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.