CID 5278972

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

Structural Information

Molecular Formula
C33H35F4N3O5
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)NCC4=CC=CC=C4F)(C)C)(F)F)O
InChI
InChI=1S/C33H35F4N3O5/c1-18-12-23(19(2)26(41)13-18)29(43)39-25(15-20-8-7-10-22(34)14-20)27(42)31(45)40-17-33(36,37)32(3,4)28(40)30(44)38-16-21-9-5-6-11-24(21)35/h5-14,25,27-28,41-42H,15-17H2,1-4H3,(H,38,44)(H,39,43)/t25-,27-,28+/m0/s1
InChIKey
ZNARDABVCFTPND-RZDMPUFOSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

629.2513 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.25858 245.7
[M+Na]+ 652.24052 249.6
[M-H]- 628.24402 249.6
[M+NH4]+ 647.28512 249.2
[M+K]+ 668.21446 245.0
[M+H-H2O]+ 612.24856 233.8
[M+HCOO]- 674.24950 254.0
[M+CH3COO]- 688.26515 269.1
[M+Na-2H]- 650.22597 235.6
[M]+ 629.25075 241.8
[M]- 629.25185 241.8
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