CID 5278755

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

Structural Information

Molecular Formula
C33H36F3N3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(C(CN2C(=O)[C@H]([C@H](CC3=CC(=CC=C3)F)NC(=O)C4=C(C(=CC=C4)O)C)O)(F)F)(C)C
InChI
InChI=1S/C33H36F3N3O5/c1-19-9-5-6-11-22(19)17-37-30(43)28-32(3,4)33(35,36)18-39(28)31(44)27(41)25(16-21-10-7-12-23(34)15-21)38-29(42)24-13-8-14-26(40)20(24)2/h5-15,25,27-28,40-41H,16-18H2,1-4H3,(H,37,43)(H,38,42)/t25-,27-,28+/m0/s1
InChIKey
MAUFGKKHPKINOI-RZDMPUFOSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

611.2607 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.26798 243.0
[M+Na]+ 634.24992 245.9
[M-H]- 610.25342 247.8
[M+NH4]+ 629.29452 247.0
[M+K]+ 650.22386 241.6
[M+H-H2O]+ 594.25796 231.6
[M+HCOO]- 656.25890 252.3
[M+CH3COO]- 670.27455 265.3
[M+Na-2H]- 632.23537 234.0
[M]+ 611.26015 239.6
[M]- 611.26125 239.6
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