CID 5278981

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

Structural Information

Molecular Formula
C30H38F3N3O5
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)(F)F)O
InChI
InChI=1S/C30H38F3N3O5/c1-16(2)14-34-27(40)25-29(5,6)30(32,33)15-36(25)28(41)24(38)22(13-19-8-7-9-20(31)12-19)35-26(39)21-10-17(3)11-23(37)18(21)4/h7-12,16,22,24-25,37-38H,13-15H2,1-6H3,(H,34,40)(H,35,39)/t22-,24-,25+/m0/s1
InChIKey
JJNJTKQDAOFDPO-ZKMPZPQNSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

577.27637 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.28365 233.3
[M+Na]+ 600.26559 236.4
[M-H]- 576.26909 235.2
[M+NH4]+ 595.31019 239.5
[M+K]+ 616.23953 233.4
[M+H-H2O]+ 560.27363 224.5
[M+HCOO]- 622.27457 241.7
[M+CH3COO]- 636.29022 261.5
[M+Na-2H]- 598.25104 222.8
[M]+ 577.27582 230.9
[M]- 577.27692 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

patents stripe