CID 507720

4-[2-[[(2s)-2-[[(2s)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C33H33F4N3O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1F)C(=O)O)F)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C33H33F4N3O7/c1-17(2)13-26(39-29(41)21-9-5-3-7-19(21)20-8-4-6-10-22(20)33(46)47)31(43)40-27(16-28(36)37)30(42)38-12-11-23-24(34)14-18(32(44)45)15-25(23)35/h3-10,14-15,17,26-28H,11-13,16H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)(H,44,45)(H,46,47)/t26-,27-/m0/s1
InChIKey
RHRSGZXDOLIEGN-SVBPBHIXSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.22546 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.23274 252.7
[M+Na]+ 682.21468 250.6
[M-H]- 658.21818 252.8
[M+NH4]+ 677.25928 248.8
[M+K]+ 698.18862 249.1
[M+H-H2O]+ 642.22272 238.6
[M+HCOO]- 704.22366 260.8
[M+CH3COO]- 718.23931 278.8
[M+Na-2H]- 680.20013 239.7
[M]+ 659.22491 248.5
[M]- 659.22601 248.5
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.