CID 507702

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

Structural Information

Molecular Formula
C32H31F4N3O6
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@H](C3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C32H31F4N3O6/c33-23-13-20(32(44)45)14-24(34)22(23)11-12-37-29(41)25(16-27(35)36)38-30(42)26-15-21(18-7-3-1-4-8-18)17-39(26)31(43)28(40)19-9-5-2-6-10-19/h1-10,13-14,21,25-28,40H,11-12,15-17H2,(H,37,41)(H,38,42)(H,44,45)/t21-,25+,26?,28+/m1/s1
InChIKey
UZNRSWPRFLZKFP-CNQGDYNCSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-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

629.2149 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.22218 242.6
[M+Na]+ 652.20412 241.1
[M-H]- 628.20762 245.1
[M+NH4]+ 647.24872 240.5
[M+K]+ 668.17806 237.2
[M+H-H2O]+ 612.21216 228.7
[M+HCOO]- 674.21310 249.6
[M+CH3COO]- 688.22875 266.7
[M+Na-2H]- 650.18957 230.3
[M]+ 629.21435 235.6
[M]- 629.21545 235.6
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.