PubChemLite - Tiapamil (C26H37NO8S2)

Structural Information

Molecular Formula

SMILES

CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3

InChIKey

ZROUQTNYPCANTN-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine

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]+	556.20332	218.1
[M+Na]+	578.18526	222.6
[M-H]-	554.18876	226.4
[M+NH4]+	573.22986	228.6
[M+K]+	594.15920	220.6
[M+H-H2O]+	538.19330	210.0
[M+HCOO]-	600.19424	228.1
[M+CH3COO]-	614.20989	249.5
[M+Na-2H]-	576.17071	221.3
[M]+	555.19549	230.3
[M]-	555.19659	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.20332

218.1

[M+Na]+

578.18526

222.6

[M-H]-

554.18876

226.4

[M+NH4]+

573.22986

228.6

[M+K]+

594.15920

220.6

[M+H-H2O]+

538.19330

210.0

[M+HCOO]-

600.19424

228.1

[M+CH3COO]-

614.20989

249.5

[M+Na-2H]-

576.17071

221.3

[M]+

555.19549

230.3

[M]-

555.19659

230.3

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

Tiapamil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe