CID 5278974

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-(2,2,2-trifluoroethyl)-, (2s)-

Structural Information

Molecular Formula
C28H32F5N3O5
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC(F)(F)F)(C)C)(F)F)O
InChI
InChI=1S/C28H32F5N3O5/c1-15-10-11-19(37)16(2)20(15)23(39)35-18(12-17-8-6-5-7-9-17)21(38)25(41)36-14-27(29,30)26(3,4)22(36)24(40)34-13-28(31,32)33/h5-11,18,21-22,37-38H,12-14H2,1-4H3,(H,34,40)(H,35,39)/t18-,21-,22+/m0/s1
InChIKey
PZBYQNWBUWUFLA-YUXAGFNASA-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-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

585.2262 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.23348 230.6
[M+Na]+ 608.21542 234.5
[M-H]- 584.21892 230.0
[M+NH4]+ 603.26002 236.2
[M+K]+ 624.18936 231.0
[M+H-H2O]+ 568.22346 220.4
[M+HCOO]- 630.22440 237.0
[M+CH3COO]- 644.24005 258.3
[M+Na-2H]- 606.20087 223.2
[M]+ 585.22565 224.7
[M]- 585.22675 224.7
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