CID 5278984

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-1-oxobutyl]-3,3-dimethyl-n-(2,2,2-trifluoroethyl)-, (2s)-

Structural Information

Molecular Formula
C28H31F6N3O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC(=CC=C2)F)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC(F)(F)F)(C)C)(F)F)O
InChI
InChI=1S/C28H31F6N3O5/c1-14-8-18(15(2)20(38)9-14)23(40)36-19(11-16-6-5-7-17(29)10-16)21(39)25(42)37-13-27(30,31)26(3,4)22(37)24(41)35-12-28(32,33)34/h5-10,19,21-22,38-39H,11-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,21-,22+/m0/s1
InChIKey
GHIUAESTYCSOGQ-ILWGZMRPSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

603.2168 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.22408 232.9
[M+Na]+ 626.20602 237.8
[M-H]- 602.20952 231.4
[M+NH4]+ 621.25062 238.1
[M+K]+ 642.17996 234.0
[M+H-H2O]+ 586.21406 222.2
[M+HCOO]- 648.21500 238.3
[M+CH3COO]- 662.23065 262.1
[M+Na-2H]- 624.19147 224.5
[M]+ 603.21625 226.3
[M]- 603.21735 226.3
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

patents stripe