CID 514779

N-[(1s,2s)-1-benzyl-3-((2s)-4,4-difluoro-2-{[(2-methylbenzyl)amino]carbonyl}pyrrolidin-1-yl)-2-hydroxy-3-oxopropyl]-2,4-dimethyl-5-oxo-2,5-dihydroisoxazole-3-carboxamide

Structural Information

Molecular Formula
C29H32F2N4O6
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2CC(CN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=O)ON4C)C)O)(F)F
InChI
InChI=1S/C29H32F2N4O6/c1-17-9-7-8-12-20(17)15-32-25(37)22-14-29(30,31)16-35(22)27(39)24(36)21(13-19-10-5-4-6-11-19)33-26(38)23-18(2)28(40)41-34(23)3/h4-12,21-22,24,36H,13-16H2,1-3H3,(H,32,37)(H,33,38)/t21-,22-,24-/m0/s1
InChIKey
CXWNFFYFADHRIH-FIXSFTCYSA-N
Compound name
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-5-oxo-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

570.229 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.23628 231.6
[M+Na]+ 593.21822 234.3
[M-H]- 569.22172 239.5
[M+NH4]+ 588.26282 234.9
[M+K]+ 609.19216 232.1
[M+H-H2O]+ 553.22626 221.1
[M+HCOO]- 615.22720 244.0
[M+CH3COO]- 629.24285 257.1
[M+Na-2H]- 591.20367 223.1
[M]+ 570.22845 231.6
[M]- 570.22955 231.6
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