CID 16077703

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(2-chloro-4-tert-butylphenyl)-1h-pyrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C29H27Cl2N3O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=CC=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl
InChI
InChI=1S/C29H27Cl2N3O3S/c1-29(2,3)21-9-11-25(23(31)16-21)34-27(12-13-32-34)38-17-26(35)33-24-10-8-20(15-22(24)30)19-6-4-18(5-7-19)14-28(36)37/h4-13,15-16H,14,17H2,1-3H3,(H,33,35)(H,36,37)
InChIKey
LXUFQXOZTNBJSE-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[2-(4-tert-butyl-2-chlorophenyl)pyrazol-3-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.115 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.12228 233.7
[M+Na]+ 590.10422 240.9
[M-H]- 566.10772 242.8
[M+NH4]+ 585.14882 238.1
[M+K]+ 606.07816 232.4
[M+H-H2O]+ 550.11226 224.4
[M+HCOO]- 612.11320 236.4
[M+CH3COO]- 626.12885 248.6
[M+Na-2H]- 588.08967 228.8
[M]+ 567.11445 241.6
[M]- 567.11555 241.6
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.