CID 5278978

(2s)-4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,6-dimethyl-benzoyl)amino]-4-phenyl-butanoyl]-3,3-dimethyl-n-propyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H37F2N3O5
SMILES
CCCNC(=O)[C@@H]1C(C(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C=CC(=C3C)O)C)O)(F)F)(C)C
InChI
InChI=1S/C29H37F2N3O5/c1-6-14-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)20(15-19-10-8-7-9-11-19)33-25(37)22-17(2)12-13-21(35)18(22)3/h7-13,20,23-24,35-36H,6,14-16H2,1-5H3,(H,32,38)(H,33,37)/t20-,23-,24+/m0/s1
InChIKey
RWDCVQWGADNGNH-NKKJXINNSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

545.27014 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.27742 227.9
[M+Na]+ 568.25936 230.6
[M-H]- 544.26286 230.8
[M+NH4]+ 563.30396 235.1
[M+K]+ 584.23330 227.4
[M+H-H2O]+ 528.26740 219.2
[M+HCOO]- 590.26834 238.6
[M+CH3COO]- 604.28399 253.8
[M+Na-2H]- 566.24481 219.8
[M]+ 545.26959 226.2
[M]- 545.27069 226.2
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