PubChemLite - [1,1'-biphenyl]-4-propanoic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C28H27Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H27Cl2N5O3S/c1-28(2,3)20-10-12-24(22(30)15-20)35-27(32-33-34-35)39-16-25(36)31-23-11-9-19(14-21(23)29)18-7-4-17(5-8-18)6-13-26(37)38/h4-5,7-12,14-15H,6,13,16H2,1-3H3,(H,31,36)(H,37,38)

InChIKey

HYCSEZIHNJOIJR-UHFFFAOYSA-N

Compound name

3-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]propanoic 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	234.2
[M+Na]+	606.11037	241.5
[M-H]-	582.11387	241.0
[M+NH4]+	601.15497	235.2
[M+K]+	622.08431	232.9
[M+H-H2O]+	566.11841	223.5
[M+HCOO]-	628.11935	234.5
[M+CH3COO]-	642.13500	250.8
[M+Na-2H]-	604.09582	230.1
[M]+	583.12060	242.1
[M]-	583.12170	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.12843

234.2

[M+Na]+

606.11037

241.5

[M-H]-

582.11387

241.0

[M+NH4]+

601.15497

235.2

[M+K]+

622.08431

232.9

[M+H-H2O]+

566.11841

223.5

[M+HCOO]-

628.11935

234.5

[M+CH3COO]-

642.13500

250.8

[M+Na-2H]-

604.09582

230.1

[M]+

583.12060

242.1

[M]-

583.12170

242.1

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-propanoic acid, 3'-chloro-4'-[[[[1-[2-chloro-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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