CID 5278986

Schembl8304760

Structural Information

Molecular Formula
C29H36F3N3O6
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC(=CC=C2)F)[C@@H](C(=O)N3CC(C([C@H]3C(=O)N[C@@H](C)COC)(C)C)(F)F)O
InChI
InChI=1S/C29H36F3N3O6/c1-16(14-41-5)33-26(39)24-28(3,4)29(31,32)15-35(24)27(40)23(37)21(13-18-8-6-9-19(30)12-18)34-25(38)20-10-7-11-22(36)17(20)2/h6-12,16,21,23-24,36-37H,13-15H2,1-5H3,(H,33,39)(H,34,38)/t16-,21-,23-,24+/m0/s1
InChIKey
RNLAXNBOAYTKIL-AYTJWNHJSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2S)-1-methoxypropan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

579.2556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26288 232.1
[M+Na]+ 602.24482 234.4
[M-H]- 578.24832 233.7
[M+NH4]+ 597.28942 237.7
[M+K]+ 618.21876 232.4
[M+H-H2O]+ 562.25286 222.9
[M+HCOO]- 624.25380 241.0
[M+CH3COO]- 638.26945 259.4
[M+Na-2H]- 600.23027 223.0
[M]+ 579.25505 230.3
[M]- 579.25615 230.3
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

No patent data available for this compound.