PubChemLite - 2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-(4-hydroxyphenyl)acetamide (C32H32Cl2N6O4S)

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#CC(C)(C)OCC(=O)NC4=CC=C(C=C4)O)Cl)Cl

InChI

InChI=1S/C32H32Cl2N6O4S/c1-31(2,3)21-7-13-27(25(34)17-21)40-30(37-38-39-40)45-19-29(43)36-26-12-6-20(16-24(26)33)14-15-32(4,5)44-18-28(42)35-22-8-10-23(41)11-9-22/h6-13,16-17,41H,18-19H2,1-5H3,(H,35,42)(H,36,43)

InChIKey

WFTNJTXZLDKMNO-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N-(4-hydroxyphenyl)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]+	667.16554	259.9
[M+Na]+	689.14748	266.0
[M-H]-	665.15098	262.3
[M+NH4]+	684.19208	256.4
[M+K]+	705.12142	257.8
[M+H-H2O]+	649.15552	242.9
[M+HCOO]-	711.15646	254.1
[M+CH3COO]-	725.17211	265.0
[M+Na-2H]-	687.13293	254.6
[M]+	666.15771	260.7
[M]-	666.15881	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.16554

259.9

[M+Na]+

689.14748

266.0

[M-H]-

665.15098

262.3

[M+NH4]+

684.19208

256.4

[M+K]+

705.12142

257.8

[M+H-H2O]+

649.15552

242.9

[M+HCOO]-

711.15646

254.1

[M+CH3COO]-

725.17211

265.0

[M+Na-2H]-

687.13293

254.6

[M]+

666.15771

260.7

[M]-

666.15881

260.7

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

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-(4-hydroxyphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe