PubChemLite - Fluphenazine decanoate (C32H44F3N3O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

InChIKey

VIQCGTZFEYDQMR-UHFFFAOYSA-N

Compound name

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]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]+	592.31788	247.2
[M+Na]+	614.29982	248.0
[M-H]-	590.30332	243.4
[M+NH4]+	609.34442	248.0
[M+K]+	630.27376	238.9
[M+H-H2O]+	574.30786	231.9
[M+HCOO]-	636.30880	244.8
[M+CH3COO]-	650.32445	258.0
[M+Na-2H]-	612.28527	241.8
[M]+	591.31005	246.8
[M]-	591.31115	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.31788

247.2

[M+Na]+

614.29982

248.0

[M-H]-

590.30332

243.4

[M+NH4]+

609.34442

248.0

[M+K]+

630.27376

238.9

[M+H-H2O]+

574.30786

231.9

[M+HCOO]-

636.30880

244.8

[M+CH3COO]-

650.32445

258.0

[M+Na-2H]-

612.28527

241.8

[M]+

591.31005

246.8

[M]-

591.31115

246.8

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

Fluphenazine decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe