CID 475214

Chembl114674

Structural Information

Molecular Formula
C28H34ClF2N3O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC(=CC(=C2)F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C28H34ClF2N3O5/c1-14-6-20(15(2)23(35)7-14)25(37)32-21(10-16-8-18(30)12-19(31)9-16)24(36)27(39)34-13-17(29)11-22(34)26(38)33-28(3,4)5/h6-9,12,17,21-22,24,35-36H,10-11,13H2,1-5H3,(H,32,37)(H,33,38)/t17-,21-,22-,24-/m0/s1
InChIKey
ZVYPZCYVCVQKMD-RTRGAHGLSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

565.2155 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.22278 231.9
[M+Na]+ 588.20472 234.9
[M-H]- 564.20822 235.4
[M+NH4]+ 583.24932 235.7
[M+K]+ 604.17866 230.4
[M+H-H2O]+ 548.21276 223.1
[M+HCOO]- 610.21370 237.1
[M+CH3COO]- 624.22935 256.5
[M+Na-2H]- 586.19017 221.7
[M]+ 565.21495 231.5
[M]- 565.21605 231.5
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.