CID 507722

[1,1'-biphenyl]-2-carboxylic acid, 2'-[[[(1s)-1-[[[(1s)-1-[[[2-[3-[(carboxymethyl)amino]phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-

Structural Information

Molecular Formula
C34H38F2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC(=CC=C1)NCC(=O)O)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C34H38F2N4O7/c1-20(2)16-27(39-31(43)25-12-5-3-10-23(25)24-11-4-6-13-26(24)34(46)47)33(45)40-28(18-29(35)36)32(44)37-15-14-21-8-7-9-22(17-21)38-19-30(41)42/h3-13,17,20,27-29,38H,14-16,18-19H2,1-2H3,(H,37,44)(H,39,43)(H,40,45)(H,41,42)(H,46,47)/t27-,28-/m0/s1
InChIKey
IDSWRWDTYIDDOJ-NSOVKSMOSA-N
Compound name
2-[2-[[(2S)-1-[[(2S)-1-[2-[3-(carboxymethylamino)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2709 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.27818 252.9
[M+Na]+ 675.26012 247.5
[M-H]- 651.26362 254.7
[M+NH4]+ 670.30472 248.5
[M+K]+ 691.23406 247.1
[M+H-H2O]+ 635.26816 239.7
[M+HCOO]- 697.26910 263.8
[M+CH3COO]- 711.28475 279.4
[M+Na-2H]- 673.24557 242.8
[M]+ 652.27035 249.6
[M]- 652.27145 249.6
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.