CID 5279005

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-[(2s)-2-methylbutyl]-, (2s)-

Structural Information

Molecular Formula
C31H41F2N3O5
SMILES
CC[C@H](C)CNC(=O)[C@@H]1C(C(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC(=C3)C)O)C)O)(F)F)(C)C
InChI
InChI=1S/C31H41F2N3O5/c1-7-18(2)16-34-28(40)26-30(5,6)31(32,33)17-36(26)29(41)25(38)23(15-21-11-9-8-10-12-21)35-27(39)22-13-19(3)14-24(37)20(22)4/h8-14,18,23,25-26,37-38H,7,15-17H2,1-6H3,(H,34,40)(H,35,39)/t18-,23-,25-,26+/m0/s1
InChIKey
SFHSYOKZYSMLCR-PZFUZCGMSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2S)-2-methylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

573.30145 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.30873 235.3
[M+Na]+ 596.29067 236.9
[M-H]- 572.29417 237.9
[M+NH4]+ 591.33527 241.3
[M+K]+ 612.26461 234.1
[M+H-H2O]+ 556.29871 226.8
[M+HCOO]- 618.29965 244.4
[M+CH3COO]- 632.31530 260.4
[M+Na-2H]- 594.27612 225.4
[M]+ 573.30090 233.7
[M]- 573.30200 233.7
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