CID 507668

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

Structural Information

Molecular Formula
C32H35F4N3O6
SMILES
C1CCC(C1)CC(=O)C(=O)N2C[C@@H](CC2C(=O)N[C@@H](CC(F)F)C(=O)NCCC3=C(C=C(C=C3F)C(=O)O)F)C4=CC=CC=C4
InChI
InChI=1S/C32H35F4N3O6/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(19-8-2-1-3-9-19)17-39(26)31(43)27(40)12-18-6-4-5-7-18/h1-3,8-9,13-14,18,21,25-26,28H,4-7,10-12,15-17H2,(H,37,41)(H,38,42)(H,44,45)/t21-,25+,26?/m1/s1
InChIKey
ANFDDMKXQABHRB-YUHGSZGMSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-(3-cyclopentyl-2-oxopropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.2462 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.25348 244.1
[M+Na]+ 656.23542 241.2
[M-H]- 632.23892 247.7
[M+NH4]+ 651.28002 244.4
[M+K]+ 672.20936 237.9
[M+H-H2O]+ 616.24346 231.8
[M+HCOO]- 678.24440 251.0
[M+CH3COO]- 692.26005 268.2
[M+Na-2H]- 654.22087 228.4
[M]+ 633.24565 236.4
[M]- 633.24675 236.4
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.