PubChemLite - 4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-[2-(3,4-dihydroxyphenyl)ethyl]benzamide (C28H28Cl2N6O4S)

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)NCCC4=CC(=C(C=C4)O)O)Cl)Cl

InChI

InChI=1S/C28H28Cl2N6O4S/c1-28(2,3)18-6-8-22(20(30)14-18)36-27(33-34-35-36)41-15-25(39)32-21-7-5-17(13-19(21)29)26(40)31-11-10-16-4-9-23(37)24(38)12-16/h4-9,12-14,37-38H,10-11,15H2,1-3H3,(H,31,40)(H,32,39)

InChIKey

WXAOQVQUWZNEQX-UHFFFAOYSA-N

Compound name

4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

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]+	615.13423	238.5
[M+Na]+	637.11617	244.6
[M-H]-	613.11967	244.5
[M+NH4]+	632.16077	237.5
[M+K]+	653.09011	236.7
[M+H-H2O]+	597.12421	228.6
[M+HCOO]-	659.12515	238.7
[M+CH3COO]-	673.14080	256.9
[M+Na-2H]-	635.10162	235.3
[M]+	614.12640	245.8
[M]-	614.12750	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.13423

238.5

[M+Na]+

637.11617

244.6

[M-H]-

613.11967

244.5

[M+NH4]+

632.16077

237.5

[M+K]+

653.09011

236.7

[M+H-H2O]+

597.12421

228.6

[M+HCOO]-

659.12515

238.7

[M+CH3COO]-

673.14080

256.9

[M+Na-2H]-

635.10162

235.3

[M]+

614.12640

245.8

[M]-

614.12750

245.9

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

4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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