PubChemLite - 4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-[2-(4-hydroxyphenyl)ethyl]benzamide (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)C(=O)NCCC4=CC=C(C=C4)O)Cl)Cl

InChI

InChI=1S/C28H28Cl2N6O3S/c1-28(2,3)19-7-11-24(22(30)15-19)36-27(33-34-35-36)40-16-25(38)32-23-10-6-18(14-21(23)29)26(39)31-13-12-17-4-8-20(37)9-5-17/h4-11,14-15,37H,12-13,16H2,1-3H3,(H,31,39)(H,32,38)

InChIKey

PHHCVLQLUXFGTI-UHFFFAOYSA-N

Compound name

4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-[2-(4-hydroxyphenyl)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]+	599.13938	237.2
[M+Na]+	621.12132	243.5
[M-H]-	597.12482	243.9
[M+NH4]+	616.16592	237.3
[M+K]+	637.09526	235.1
[M+H-H2O]+	581.12936	226.5
[M+HCOO]-	643.13030	238.5
[M+CH3COO]-	657.14595	255.3
[M+Na-2H]-	619.10677	234.3
[M]+	598.13155	244.4
[M]-	598.13265	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.13938

237.2

[M+Na]+

621.12132

243.5

[M-H]-

597.12482

243.9

[M+NH4]+

616.16592

237.3

[M+K]+

637.09526

235.1

[M+H-H2O]+

581.12936

226.5

[M+HCOO]-

643.13030

238.5

[M+CH3COO]-

657.14595

255.3

[M+Na-2H]-

619.10677

234.3

[M]+

598.13155

244.4

[M]-

598.13265

244.4

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-(4-hydroxyphenyl)ethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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