CID 475205

Chembl116552

Structural Information

Molecular Formula
C29H35ClF3N3O5
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C29H35ClF3N3O5/c1-15-6-11-22(37)16(2)23(15)26(40)34-20(12-17-7-9-18(10-8-17)29(31,32)33)24(38)27(41)36-14-19(30)13-21(36)25(39)35-28(3,4)5/h6-11,19-21,24,37-38H,12-14H2,1-5H3,(H,34,40)(H,35,39)/t19-,20-,21-,24-/m0/s1
InChIKey
CURYWKHRKQGXRA-CIEVZJJWSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

597.22174 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.22902 236.1
[M+Na]+ 620.21096 238.3
[M-H]- 596.21446 238.1
[M+NH4]+ 615.25556 238.5
[M+K]+ 636.18490 233.9
[M+H-H2O]+ 580.21900 226.8
[M+HCOO]- 642.21994 238.5
[M+CH3COO]- 656.23559 260.2
[M+Na-2H]- 618.19641 227.5
[M]+ 597.22119 234.0
[M]- 597.22229 234.0
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.