PubChemLite - Benzeneacetamide, 4-dimethylamino-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C29H31Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CC=C(C=C4)N(C)C)Cl)Cl

InChI

InChI=1S/C29H31Cl2N7O2S/c1-29(2,3)19-8-13-25(23(31)15-19)38-28(34-35-36-38)41-17-27(40)33-24-12-9-20(16-22(24)30)32-26(39)14-18-6-10-21(11-7-18)37(4)5/h6-13,15-16H,14,17H2,1-5H3,(H,32,39)(H,33,40)

InChIKey

VXWDUCGMBSRAGD-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-[4-(dimethylamino)phenyl]acetamide

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]+	612.17098	243.2
[M+Na]+	634.15292	249.1
[M-H]-	610.15642	252.3
[M+NH4]+	629.19752	243.9
[M+K]+	650.12686	241.7
[M+H-H2O]+	594.16096	231.7
[M+HCOO]-	656.16190	246.9
[M+CH3COO]-	670.17755	265.7
[M+Na-2H]-	632.13837	240.3
[M]+	611.16315	251.9
[M]-	611.16425	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.17098

243.2

[M+Na]+

634.15292

249.1

[M-H]-

610.15642

252.3

[M+NH4]+

629.19752

243.9

[M+K]+

650.12686

241.7

[M+H-H2O]+

594.16096

231.7

[M+HCOO]-

656.16190

246.9

[M+CH3COO]-

670.17755

265.7

[M+Na-2H]-

632.13837

240.3

[M]+

611.16315

251.9

[M]-

611.16425

251.9

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

Benzeneacetamide, 4-dimethylamino-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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