CID 5278991

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-(2-fluorophenyl)methyl-, (2s)-

Structural Information

Molecular Formula
C32H34F3N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC4=CC=CC=C4F)(C)C)(F)F)O
InChI
InChI=1S/C32H34F3N3O5/c1-19-22(13-9-15-25(19)39)28(41)37-24(16-20-10-5-4-6-11-20)26(40)30(43)38-18-32(34,35)31(2,3)27(38)29(42)36-17-21-12-7-8-14-23(21)33/h4-15,24,26-27,39-40H,16-18H2,1-3H3,(H,36,42)(H,37,41)/t24-,26-,27+/m0/s1
InChIKey
JIFVOKZAVFMADR-DOEKTCAHSA-N
Compound name
(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

597.24506 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.25234 239.2
[M+Na]+ 620.23428 241.6
[M-H]- 596.23778 243.8
[M+NH4]+ 615.27888 243.4
[M+K]+ 636.20822 237.4
[M+H-H2O]+ 580.24232 227.6
[M+HCOO]- 642.24326 248.9
[M+CH3COO]- 656.25891 261.1
[M+Na-2H]- 618.21973 231.2
[M]+ 597.24451 235.0
[M]- 597.24561 235.0
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