PubChemLite - Pipotiazine palmitate (C40H63N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

InChI

InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3

InChIKey

KTOYYUONFQWSMW-UHFFFAOYSA-N

Compound name

2-[1-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperidin-4-yl]ethyl hexadecanoate

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]+	714.43328	270.2
[M+Na]+	736.41522	265.5
[M-H]-	712.41872	270.2
[M+NH4]+	731.45982	267.5
[M+K]+	752.38916	258.0
[M+H-H2O]+	696.42326	258.1
[M+HCOO]-	758.42420	266.9
[M+CH3COO]-	772.43985	284.1
[M+Na-2H]-	734.40067	265.7
[M]+	713.42545	277.7
[M]-	713.42655	277.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.43328

270.2

[M+Na]+

736.41522

265.5

[M-H]-

712.41872

270.2

[M+NH4]+

731.45982

267.5

[M+K]+

752.38916

258.0

[M+H-H2O]+

696.42326

258.1

[M+HCOO]-

758.42420

266.9

[M+CH3COO]-

772.43985

284.1

[M+Na-2H]-

734.40067

265.7

[M]+

713.42545

277.7

[M]-

713.42655

277.7

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

Pipotiazine palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe