PubChemLite - Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-.alpha.-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)C(C4=CC=CC=C4)OC)Cl)Cl

InChI

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

InChIKey

FRGPRBWUTQCKAN-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methoxy-2-phenylacetamide

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	235.6
[M+Na]+	621.12132	241.3
[M-H]-	597.12482	243.5
[M+NH4]+	616.16592	236.1
[M+K]+	637.09526	234.1
[M+H-H2O]+	581.12936	224.6
[M+HCOO]-	643.13030	237.5
[M+CH3COO]-	657.14595	256.8
[M+Na-2H]-	619.10677	233.0
[M]+	598.13155	243.8
[M]-	598.13265	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.13938

235.6

[M+Na]+

621.12132

241.3

[M-H]-

597.12482

243.5

[M+NH4]+

616.16592

236.1

[M+K]+

637.09526

234.1

[M+H-H2O]+

581.12936

224.6

[M+HCOO]-

643.13030

237.5

[M+CH3COO]-

657.14595

256.8

[M+Na-2H]-

619.10677

233.0

[M]+

598.13155

243.8

[M]-

598.13265

243.8

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]-.alpha.-methoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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