CID 507680

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

Structural Information

Molecular Formula
C32H39F4N3O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCCCC3=CC=CC=C3)O
InChI
InChI=1S/C32H39F4N3O7/c1-18(2)28(40)31(43)39-17-21(46-12-6-9-19-7-4-3-5-8-19)15-26(39)30(42)38-25(16-27(35)36)29(41)37-11-10-22-23(33)13-20(32(44)45)14-24(22)34/h3-5,7-8,13-14,18,21,25-28,40H,6,9-12,15-17H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t21-,25+,26?,28+/m1/s1
InChIKey
WLARVDDEFGASBQ-CNQGDYNCSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-(3-phenylpropoxy)pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

653.2724 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.27968 250.5
[M+Na]+ 676.26162 247.7
[M-H]- 652.26512 249.4
[M+NH4]+ 671.30622 248.1
[M+K]+ 692.23556 245.6
[M+H-H2O]+ 636.26966 237.7
[M+HCOO]- 698.27060 255.7
[M+CH3COO]- 712.28625 273.1
[M+Na-2H]- 674.24707 235.3
[M]+ 653.27185 246.7
[M]- 653.27295 246.7
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

patents stripe