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-pyridyl)acetamide (C31H31Cl2N7O3S)

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=NC=C4)Cl)Cl

InChI

InChI=1S/C31H31Cl2N7O3S/c1-30(2,3)21-7-9-26(24(33)17-21)40-29(37-38-39-40)44-19-28(42)36-25-8-6-20(16-23(25)32)10-13-31(4,5)43-18-27(41)35-22-11-14-34-15-12-22/h6-9,11-12,14-17H,18-19H2,1-5H3,(H,36,42)(H,34,35,41)

InChIKey

JERNMVSNYOQPAW-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-pyridin-4-ylacetamide

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]+	652.16588	254.6
[M+Na]+	674.14782	260.8
[M-H]-	650.15132	256.5
[M+NH4]+	669.19242	250.7
[M+K]+	690.12176	252.3
[M+H-H2O]+	634.15586	236.1
[M+HCOO]-	696.15680	248.7
[M+CH3COO]-	710.17245	263.3
[M+Na-2H]-	672.13327	250.2
[M]+	651.15805	255.1
[M]-	651.15915	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.16588

254.6

[M+Na]+

674.14782

260.8

[M-H]-

650.15132

256.5

[M+NH4]+

669.19242

250.7

[M+K]+

690.12176

252.3

[M+H-H2O]+

634.15586

236.1

[M+HCOO]-

696.15680

248.7

[M+CH3COO]-

710.17245

263.3

[M+Na-2H]-

672.13327

250.2

[M]+

651.15805

255.1

[M]-

651.15915

255.1

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-pyridyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe