CID 5278983

(2s)-n-butyl-4,4-difluoro-1-[(2s,3s)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]butanoyl]-3,3-dimethyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H36F3N3O5
SMILES
CCCCNC(=O)[C@@H]1C(C(CN1C(=O)[C@H]([C@H](CC2=CC(=CC=C2)F)NC(=O)C3=C(C(=CC=C3)O)C)O)(F)F)(C)C
InChI
InChI=1S/C29H36F3N3O5/c1-5-6-13-33-26(39)24-28(3,4)29(31,32)16-35(24)27(40)23(37)21(15-18-9-7-10-19(30)14-18)34-25(38)20-11-8-12-22(36)17(20)2/h7-12,14,21,23-24,36-37H,5-6,13,15-16H2,1-4H3,(H,33,39)(H,34,38)/t21-,23-,24+/m0/s1
InChIKey
ROULUIDDLSORLW-OEMFJLHTSA-N
Compound name
(2S)-N-butyl-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

563.2607 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.26798 230.8
[M+Na]+ 586.24992 233.6
[M-H]- 562.25342 232.3
[M+NH4]+ 581.29452 237.2
[M+K]+ 602.22386 229.9
[M+H-H2O]+ 546.25796 221.1
[M+HCOO]- 608.25890 240.4
[M+CH3COO]- 622.27455 256.3
[M+Na-2H]- 584.23537 222.2
[M]+ 563.26015 228.0
[M]- 563.26125 228.0
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