CID 5278987

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-(4-pyridinylmethyl)-, (2s)-

Structural Information

Molecular Formula
C31H34F2N4O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC4=CC=NC=C4)(C)C)(F)F)O
InChI
InChI=1S/C31H34F2N4O5/c1-19-22(10-7-11-24(19)38)27(40)36-23(16-20-8-5-4-6-9-20)25(39)29(42)37-18-31(32,33)30(2,3)26(37)28(41)35-17-21-12-14-34-15-13-21/h4-15,23,25-26,38-39H,16-18H2,1-3H3,(H,35,41)(H,36,40)/t23-,25-,26+/m0/s1
InChIKey
LGFCPVODPXSTEQ-AYRHNUGRSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.24976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.25704 234.3
[M+Na]+ 603.23898 236.2
[M-H]- 579.24248 239.1
[M+NH4]+ 598.28358 237.7
[M+K]+ 619.21292 232.3
[M+H-H2O]+ 563.24702 222.8
[M+HCOO]- 625.24796 244.3
[M+CH3COO]- 639.26361 257.0
[M+Na-2H]- 601.22443 228.5
[M]+ 580.24921 231.0
[M]- 580.25031 231.0
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