PubChemLite - 2-(benzofuran-6-yl)-n-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]acetamide (C29H26Cl2N6O3S)

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=CC5=C(C=C4)C=CO5)Cl)Cl

InChI

InChI=1S/C29H26Cl2N6O3S/c1-29(2,3)19-6-9-24(22(31)14-19)37-28(34-35-36-37)41-16-27(39)33-23-8-7-20(15-21(23)30)32-26(38)13-17-4-5-18-10-11-40-25(18)12-17/h4-12,14-15H,13,16H2,1-3H3,(H,32,38)(H,33,39)

InChIKey

PVVXEFVMROHYIM-UHFFFAOYSA-N

Compound name

2-(1-benzofuran-6-yl)-N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]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]+	609.12368	243.7
[M+Na]+	631.10562	252.5
[M-H]-	607.10912	254.4
[M+NH4]+	626.15022	245.9
[M+K]+	647.07956	246.1
[M+H-H2O]+	591.11366	233.9
[M+HCOO]-	653.11460	247.3
[M+CH3COO]-	667.13025	249.7
[M+Na-2H]-	629.09107	241.1
[M]+	608.11585	254.9
[M]-	608.11695	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.12368

243.7

[M+Na]+

631.10562

252.5

[M-H]-

607.10912

254.4

[M+NH4]+

626.15022

245.9

[M+K]+

647.07956

246.1

[M+H-H2O]+

591.11366

233.9

[M+HCOO]-

653.11460

247.3

[M+CH3COO]-

667.13025

249.7

[M+Na-2H]-

629.09107

241.1

[M]+

608.11585

254.9

[M]-

608.11695

254.9

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

2-(benzofuran-6-yl)-n-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe