PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2,6-dichloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C27H24Cl3N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24Cl3N5O3S/c1-27(2,3)18-12-20(29)25(21(30)13-18)35-26(32-33-34-35)39-14-23(36)31-22-9-8-17(11-19(22)28)16-6-4-15(5-7-16)10-24(37)38/h4-9,11-13H,10,14H2,1-3H3,(H,31,36)(H,37,38)

InChIKey

ANOMGAQLAZPTKE-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2,6-dichlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]acetic 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]+	604.07378	232.8
[M+Na]+	626.05572	240.9
[M-H]-	602.05922	238.9
[M+NH4]+	621.10032	233.7
[M+K]+	642.02966	232.9
[M+H-H2O]+	586.06376	222.8
[M+HCOO]-	648.06470	228.3
[M+CH3COO]-	662.08035	237.5
[M+Na-2H]-	624.04117	227.8
[M]+	603.06595	241.0
[M]-	603.06705	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.07378

232.8

[M+Na]+

626.05572

240.9

[M-H]-

602.05922

238.9

[M+NH4]+

621.10032

233.7

[M+K]+

642.02966

232.9

[M+H-H2O]+

586.06376

222.8

[M+HCOO]-

648.06470

228.3

[M+CH3COO]-

662.08035

237.5

[M+Na-2H]-

624.04117

227.8

[M]+

603.06595

241.0

[M]-

603.06705

241.0

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-[2,6-dichloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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