CID 474134

(2s,4s)-4-chloro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-n-(o-tolylmethyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C31H34ClN3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)Cl
InChI
InChI=1S/C31H34ClN3O5/c1-19-9-6-7-12-22(19)17-33-30(39)26-16-23(32)18-35(26)31(40)28(37)25(15-21-10-4-3-5-11-21)34-29(38)24-13-8-14-27(36)20(24)2/h3-14,23,25-26,28,36-37H,15-18H2,1-2H3,(H,33,39)(H,34,38)/t23-,25-,26-,28-/m0/s1
InChIKey
FVGIWFKNBSYNRY-XCDZTUSXSA-N
Compound name
(2S,4S)-4-chloro-1-[(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

0
Patents

563.2187 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.22598 233.9
[M+Na]+ 586.20792 234.1
[M-H]- 562.21142 242.0
[M+NH4]+ 581.25252 236.3
[M+K]+ 602.18186 229.0
[M+H-H2O]+ 546.21596 224.0
[M+HCOO]- 608.21690 242.8
[M+CH3COO]- 622.23255 253.7
[M+Na-2H]- 584.19337 225.5
[M]+ 563.21815 233.7
[M]- 563.21925 233.7
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.