CID 16077767

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[(2-chloro-4-cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-.alpha.,.alpha-.dimethyl-

Structural Information

Molecular Formula
C28H25Cl2N5O3S
SMILES
CC(C)(C1=CC=C(C=C1)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl)C(=O)O
InChI
InChI=1S/C28H25Cl2N5O3S/c1-28(2,26(37)38)20-9-5-17(6-10-20)18-7-11-23(21(29)13-18)31-25(36)15-39-27-32-33-34-35(27)24-12-8-19(14-22(24)30)16-3-4-16/h5-14,16H,3-4,15H2,1-2H3,(H,31,36)(H,37,38)
InChIKey
GZYWPUUHAZCEEG-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1055 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.11278 223.5
[M+Na]+ 604.09472 231.4
[M-H]- 580.09822 232.3
[M+NH4]+ 599.13932 220.1
[M+K]+ 620.06866 222.2
[M+H-H2O]+ 564.10276 214.1
[M+HCOO]- 626.10370 225.4
[M+CH3COO]- 640.11935 228.5
[M+Na-2H]- 602.08017 220.1
[M]+ 581.10495 231.9
[M]- 581.10605 231.9
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.