PubChemLite - Flupentixol decanoate (C33H43F3N2O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+

InChIKey

UIKWDDSLMBHIFT-UVHMKAGCSA-N

Compound name

2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-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]+	589.30702	241.4
[M+Na]+	611.28896	248.3
[M+NH4]+	606.33356	244.6
[M+K]+	627.26290	237.6
[M-H]-	587.29246	239.6
[M+Na-2H]-	609.27441	241.3
[M]+	588.29919	241.9
[M]-	588.30029	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.30702

241.4

[M+Na]+

611.28896

248.3

[M+NH4]+

606.33356

244.6

[M+K]+

627.26290

237.6

[M-H]-

587.29246

239.6

[M+Na-2H]-

609.27441

241.3

[M]+

588.29919

241.9

[M]-

588.30029

241.9

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

Flupentixol decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe