CID 5279000

2-pyrrolidinecarboxamide, n-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-1-oxo-4-(3-fluorophenyl)butyl]-3,3-dimethyl-, (2s)-

Structural Information

Molecular Formula
C31H40F3N3O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC(=CC=C2)F)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC(C)(C)C)(C)C)(F)F)O
InChI
InChI=1S/C31H40F3N3O5/c1-17-11-21(18(2)23(38)12-17)26(40)36-22(14-19-9-8-10-20(32)13-19)24(39)28(42)37-16-31(33,34)30(6,7)25(37)27(41)35-15-29(3,4)5/h8-13,22,24-25,38-39H,14-16H2,1-7H3,(H,35,41)(H,36,40)/t22-,24-,25+/m0/s1
InChIKey
PKMVNFSYUMRAAV-ZKMPZPQNSA-N
Compound name
(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

591.292 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29928 236.2
[M+Na]+ 614.28122 239.4
[M-H]- 590.28472 238.1
[M+NH4]+ 609.32582 242.1
[M+K]+ 630.25516 236.6
[M+H-H2O]+ 574.28926 227.9
[M+HCOO]- 636.29020 243.7
[M+CH3COO]- 650.30585 263.1
[M+Na-2H]- 612.26667 228.1
[M]+ 591.29145 234.1
[M]- 591.29255 234.1
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

patents stripe