PubChemLite - Zuclopenthixol decanoate (C32H43ClN2O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

InChIKey

QRUAPADZILXULG-WKIKZPBSSA-N

Compound name

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

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]+	555.28068	236.7
[M+Na]+	577.26262	238.1
[M-H]-	553.26612	238.3
[M+NH4]+	572.30722	241.5
[M+K]+	593.23656	228.4
[M+H-H2O]+	537.27066	225.2
[M+HCOO]-	599.27160	236.2
[M+CH3COO]-	613.28725	250.1
[M+Na-2H]-	575.24807	231.7
[M]+	554.27285	240.9
[M]-	554.27395	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.28068

236.7

[M+Na]+

577.26262

238.1

[M-H]-

553.26612

238.3

[M+NH4]+

572.30722

241.5

[M+K]+

593.23656

228.4

[M+H-H2O]+

537.27066

225.2

[M+HCOO]-

599.27160

236.2

[M+CH3COO]-

613.28725

250.1

[M+Na-2H]-

575.24807

231.7

[M]+

554.27285

240.9

[M]-

554.27395

240.9

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

Zuclopenthixol decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe