CID 507671

4-[2-[[(2s)-4,4-difluoro-2-[[(4s)-1-[2-oxo-3-(4-pyridyl)propanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C32H30F4N4O6
SMILES
C1[C@H](CN(C1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C(=O)C(=O)CC3=CC=NC=C3)C4=CC=CC=C4
InChI
InChI=1S/C32H30F4N4O6/c33-23-13-20(32(45)46)14-24(34)22(23)8-11-38-29(42)25(16-28(35)36)39-30(43)26-15-21(19-4-2-1-3-5-19)17-40(26)31(44)27(41)12-18-6-9-37-10-7-18/h1-7,9-10,13-14,21,25-26,28H,8,11-12,15-17H2,(H,38,42)(H,39,43)(H,45,46)/t21-,25+,26?/m1/s1
InChIKey
JMRBCKCCEPZMEB-YUHGSZGMSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.21014 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.21742 244.4
[M+Na]+ 665.19936 243.5
[M-H]- 641.20286 247.1
[M+NH4]+ 660.24396 241.0
[M+K]+ 681.17330 239.3
[M+H-H2O]+ 625.20740 229.5
[M+HCOO]- 687.20834 251.8
[M+CH3COO]- 701.22399 270.4
[M+Na-2H]- 663.18481 233.0
[M]+ 642.20959 239.0
[M]- 642.21069 239.0
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

No patent data available for this compound.