PubChemLite - 40255-77-4 (C33H45F3N2O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCOC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C33H45F3N2O3S/c1-2-3-4-5-6-7-8-14-32(39)41-24-23-40-27-17-21-37(22-18-27)19-11-20-38-28-12-9-10-13-30(28)42-31-16-15-26(25-29(31)38)33(34,35)36/h9-10,12-13,15-16,25,27H,2-8,11,14,17-24H2,1H3

InChIKey

XTOSMQATSVQDGK-UHFFFAOYSA-N

Compound name

2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl 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]+	607.31758	250.4
[M+Na]+	629.29952	250.4
[M-H]-	605.30302	247.7
[M+NH4]+	624.34412	251.8
[M+K]+	645.27346	242.2
[M+H-H2O]+	589.30756	235.5
[M+HCOO]-	651.30850	249.1
[M+CH3COO]-	665.32415	260.3
[M+Na-2H]-	627.28497	244.9
[M]+	606.30975	251.2
[M]-	606.31085	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.31758

250.4

[M+Na]+

629.29952

250.4

[M-H]-

605.30302

247.7

[M+NH4]+

624.34412

251.8

[M+K]+

645.27346

242.2

[M+H-H2O]+

589.30756

235.5

[M+HCOO]-

651.30850

249.1

[M+CH3COO]-

665.32415

260.3

[M+Na-2H]-

627.28497

244.9

[M]+

606.30975

251.2

[M]-

606.31085

251.2

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

40255-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe