CID 507690

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

Structural Information

Molecular Formula
C30H34ClF4N3O7
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)OCC3=CC=CC=C3Cl)O
InChI
InChI=1S/C30H34ClF4N3O7/c1-15(2)26(39)29(42)38-13-18(45-14-16-5-3-4-6-20(16)31)11-24(38)28(41)37-23(12-25(34)35)27(40)36-8-7-19-21(32)9-17(30(43)44)10-22(19)33/h3-6,9-10,15,18,23-26,39H,7-8,11-14H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)/t18-,23+,24?,26+/m1/s1
InChIKey
PHGCPAJICAUKGM-LMTSCQGRSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-[(2-chlorophenyl)methoxy]-1-[(2S)-2-hydroxy-3-methylbutanoyl]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

659.20215 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.20943 244.5
[M+Na]+ 682.19137 244.4
[M-H]- 658.19487 244.5
[M+NH4]+ 677.23597 243.4
[M+K]+ 698.16531 241.3
[M+H-H2O]+ 642.19941 233.5
[M+HCOO]- 704.20035 246.6
[M+CH3COO]- 718.21600 272.1
[M+Na-2H]- 680.17682 229.8
[M]+ 659.20160 243.6
[M]- 659.20270 243.6
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.