CID 3008515

4-[2-(2-{[4-cyclopentyl-1-(2-hydroxy-3-phenyl-propionyl)-pyrrolidine-2-carbonyl]-amino}-4,4-difluoro-butyrylamino)-ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C32H37F4N3O6
SMILES
C1CCC(C1)[C@@H]2C[C@@H](N(C2)C(=O)C(CC3=CC=CC=C3)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCC4=C(C=C(C=C4F)C(=O)O)F
InChI
InChI=1S/C32H37F4N3O6/c33-23-13-20(32(44)45)14-24(34)22(23)10-11-37-29(41)25(16-28(35)36)38-30(42)26-15-21(19-8-4-5-9-19)17-39(26)31(43)27(40)12-18-6-2-1-3-7-18/h1-3,6-7,13-14,19,21,25-28,40H,4-5,8-12,15-17H2,(H,37,41)(H,38,42)(H,44,45)/t21-,25+,26-,27?/m1/s1
InChIKey
SKGRQUYLLBTDLB-ZVVDNFSHSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.26184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.26912 244.0
[M+Na]+ 658.25106 240.4
[M-H]- 634.25456 246.3
[M+NH4]+ 653.29566 243.7
[M+K]+ 674.22500 237.1
[M+H-H2O]+ 618.25910 232.0
[M+HCOO]- 680.26004 249.3
[M+CH3COO]- 694.27569 267.0
[M+Na-2H]- 656.23651 228.1
[M]+ 635.26129 235.3
[M]- 635.26239 235.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.