CID 16077740

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(2-chloro-4,6-dimethylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-.alpha.,.alpha-.dimethyl-

Structural Information

Molecular Formula
C27H25Cl2N5O3S
SMILES
CC1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)C(C)(C)C(=O)O)Cl)C
InChI
InChI=1S/C27H25Cl2N5O3S/c1-15-11-16(2)24(21(29)12-15)34-26(31-32-33-34)38-14-23(35)30-22-10-7-18(13-20(22)28)17-5-8-19(9-6-17)27(3,4)25(36)37/h5-13H,14H2,1-4H3,(H,30,35)(H,36,37)
InChIKey
KXWXSSZWMZIQPG-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1055 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.11278 230.9
[M+Na]+ 592.09472 239.3
[M-H]- 568.09822 238.1
[M+NH4]+ 587.13932 232.6
[M+K]+ 608.06866 230.9
[M+H-H2O]+ 552.10276 220.7
[M+HCOO]- 614.10370 231.4
[M+CH3COO]- 628.11935 250.0
[M+Na-2H]- 590.08017 226.5
[M]+ 569.10495 238.9
[M]- 569.10605 238.9
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.