PubChemLite - Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-4-methoxy- (C28H28Cl2N6O3S)

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)OC)Cl)Cl

InChI

InChI=1S/C28H28Cl2N6O3S/c1-28(2,3)18-7-12-24(22(30)14-18)36-27(33-34-35-36)40-16-26(38)32-23-11-8-19(15-21(23)29)31-25(37)13-17-5-9-20(39-4)10-6-17/h5-12,14-15H,13,16H2,1-4H3,(H,31,37)(H,32,38)

InChIKey

HNEYYHPEEWETMX-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(4-methoxyphenyl)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]+	599.13938	238.7
[M+Na]+	621.12132	245.5
[M-H]-	597.12482	246.7
[M+NH4]+	616.16592	239.4
[M+K]+	637.09526	237.7
[M+H-H2O]+	581.12936	227.4
[M+HCOO]-	643.13030	241.4
[M+CH3COO]-	657.14595	257.2
[M+Na-2H]-	619.10677	235.9
[M]+	598.13155	247.6
[M]-	598.13265	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.13938

238.7

[M+Na]+

621.12132

245.5

[M-H]-

597.12482

246.7

[M+NH4]+

616.16592

239.4

[M+K]+

637.09526

237.7

[M+H-H2O]+

581.12936

227.4

[M+HCOO]-

643.13030

241.4

[M+CH3COO]-

657.14595

257.2

[M+Na-2H]-

619.10677

235.9

[M]+

598.13155

247.6

[M]-

598.13265

247.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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