PubChemLite - Benzamide, n-[(4-aminophenyl)methyl]-3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C27H27Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCC4=CC=C(C=C4)N)Cl)Cl

InChI

InChI=1S/C27H27Cl2N7O2S/c1-27(2,3)18-7-11-23(21(29)13-18)36-26(33-34-35-36)39-15-24(37)32-22-10-6-17(12-20(22)28)25(38)31-14-16-4-8-19(30)9-5-16/h4-13H,14-15,30H2,1-3H3,(H,31,38)(H,32,37)

InChIKey

CVXYYEAMLIVMKQ-UHFFFAOYSA-N

Compound name

N-[(4-aminophenyl)methyl]-4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzamide

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]+	584.13968	235.6
[M+Na]+	606.12162	242.3
[M-H]-	582.12512	243.2
[M+NH4]+	601.16622	236.6
[M+K]+	622.09556	233.7
[M+H-H2O]+	566.12966	224.7
[M+HCOO]-	628.13060	238.9
[M+CH3COO]-	642.14625	257.2
[M+Na-2H]-	604.10707	233.2
[M]+	583.13185	241.5
[M]-	583.13295	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.13968

235.6

[M+Na]+

606.12162

242.3

[M-H]-

582.12512

243.2

[M+NH4]+

601.16622

236.6

[M+K]+

622.09556

233.7

[M+H-H2O]+

566.12966

224.7

[M+HCOO]-

628.13060

238.9

[M+CH3COO]-

642.14625

257.2

[M+Na-2H]-

604.10707

233.2

[M]+

583.13185

241.5

[M]-

583.13295

241.5

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

Benzamide, n-[(4-aminophenyl)methyl]-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

Literature stripe

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