PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[(2-chloro-4-isopropyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-.alpha.,.alpha-.dimethyl- (C28H27Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)C(C)(C)C(=O)O)Cl)Cl

InChI

InChI=1S/C28H27Cl2N5O3S/c1-16(2)18-8-12-24(22(30)13-18)35-27(32-33-34-35)39-15-25(36)31-23-11-7-19(14-21(23)29)17-5-9-20(10-6-17)28(3,4)26(37)38/h5-14,16H,15H2,1-4H3,(H,31,36)(H,37,38)

InChIKey

XFQZFHNFFCKWNP-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	584.12843	231.7
[M+Na]+	606.11037	238.5
[M-H]-	582.11387	238.6
[M+NH4]+	601.15497	232.5
[M+K]+	622.08431	230.6
[M+H-H2O]+	566.11841	221.4
[M+HCOO]-	628.11935	231.1
[M+CH3COO]-	642.13500	252.3
[M+Na-2H]-	604.09582	227.0
[M]+	583.12060	239.3
[M]-	583.12170	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.12843

231.7

[M+Na]+

606.11037

238.5

[M-H]-

582.11387

238.6

[M+NH4]+

601.15497

232.5

[M+K]+

622.08431

230.6

[M+H-H2O]+

566.11841

221.4

[M+HCOO]-

628.11935

231.1

[M+CH3COO]-

642.13500

252.3

[M+Na-2H]-

604.09582

227.0

[M]+

583.12060

239.3

[M]-

583.12170

239.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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