CID 5278985

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

Structural Information

Molecular Formula
C27H29F6N3O5
SMILES
CC1=C(C=CC=C1O)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/C27H29F6N3O5/c1-14-17(8-5-9-19(14)37)22(39)35-18(11-15-6-4-7-16(28)10-15)20(38)24(41)36-13-26(29,30)25(2,3)21(36)23(40)34-12-27(31,32)33/h4-10,18,20-21,37-38H,11-13H2,1-3H3,(H,34,40)(H,35,39)/t18-,20-,21+/m0/s1
InChIKey
BQTFRKMRWSDMTP-SESVDKBCSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)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

2
Patents

589.2011 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.20838 229.2
[M+Na]+ 612.19032 233.7
[M-H]- 588.19382 227.5
[M+NH4]+ 607.23492 234.7
[M+K]+ 628.16426 229.9
[M+H-H2O]+ 572.19836 218.3
[M+HCOO]- 634.19930 234.9
[M+CH3COO]- 648.21495 257.9
[M+Na-2H]- 610.17577 221.7
[M]+ 589.20055 221.9
[M]- 589.20165 221.9
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