PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(2-chloro-6-fluoro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-.alpha.,.alpha-.dimethyl- (C26H22Cl2FN5O3S)

Structural Information

Molecular Formula

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)F

InChI

InChI=1S/C26H22Cl2FN5O3S/c1-14-10-19(28)23(20(29)11-14)34-25(31-32-33-34)38-13-22(35)30-21-9-6-16(12-18(21)27)15-4-7-17(8-5-15)26(2,3)24(36)37/h4-12H,13H2,1-3H3,(H,30,35)(H,36,37)

InChIKey

XZQAPEUYOAYQKQ-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-(2-chloro-6-fluoro-4-methylphenyl)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]+	574.08772	228.4
[M+Na]+	596.06966	237.3
[M-H]-	572.07316	234.5
[M+NH4]+	591.11426	229.9
[M+K]+	612.04360	228.6
[M+H-H2O]+	556.07770	217.4
[M+HCOO]-	618.07864	228.3
[M+CH3COO]-	632.09429	249.7
[M+Na-2H]-	594.05511	224.0
[M]+	573.07989	235.4
[M]-	573.08099	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.08772

228.4

[M+Na]+

596.06966

237.3

[M-H]-

572.07316

234.5

[M+NH4]+

591.11426

229.9

[M+K]+

612.04360

228.6

[M+H-H2O]+

556.07770

217.4

[M+HCOO]-

618.07864

228.3

[M+CH3COO]-

632.09429

249.7

[M+Na-2H]-

594.05511

224.0

[M]+

573.07989

235.4

[M]-

573.08099

235.4

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-6-fluoro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-.alpha.,.alpha-.dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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