CID 507670

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

Structural Information

Molecular Formula
C31H29F4N3O6S
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=CS3)C4=CC=CC=C4
InChI
InChI=1S/C31H29F4N3O6S/c32-22-11-18(31(43)44)12-23(33)21(22)8-9-36-28(40)24(15-27(34)35)37-29(41)25-13-19(17-5-2-1-3-6-17)16-38(25)30(42)26(39)14-20-7-4-10-45-20/h1-7,10-12,19,24-25,27H,8-9,13-16H2,(H,36,40)(H,37,41)(H,43,44)/t19-,24+,25?/m1/s1
InChIKey
AMJBVFGLIZZFGW-DGACUGMISA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-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

647.1713 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.17858 245.7
[M+Na]+ 670.16052 244.9
[M-H]- 646.16402 250.1
[M+NH4]+ 665.20512 246.2
[M+K]+ 686.13446 240.9
[M+H-H2O]+ 630.16856 234.2
[M+HCOO]- 692.16950 251.0
[M+CH3COO]- 706.18515 267.4
[M+Na-2H]- 668.14597 232.2
[M]+ 647.17075 243.4
[M]- 647.17185 243.4
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.