PubChemLite - (18f)fluortriopride (C27H32FN3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CSC=C3)C4=CC=CC=C4OCC[18F]

InChI

InChI=1S/C27H32FN3O2S/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32)/i28-1

InChIKey

TVWNOPFEOFGKFJ-GLOFJIOZSA-N

Compound name

N-[4-[4-[2-(2-(18F)fluoranylethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

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]+	481.22975	214.9
[M+Na]+	503.21169	217.4
[M-H]-	479.21519	221.9
[M+NH4]+	498.25629	220.9
[M+K]+	519.18563	209.8
[M+H-H2O]+	463.21973	202.3
[M+HCOO]-	525.22067	226.3
[M+CH3COO]-	539.23632	220.5
[M+Na-2H]-	501.19714	210.3
[M]+	480.22192	214.0
[M]-	480.22302	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.22975

214.9

[M+Na]+

503.21169

217.4

[M-H]-

479.21519

221.9

[M+NH4]+

498.25629

220.9

[M+K]+

519.18563

209.8

[M+H-H2O]+

463.21973

202.3

[M+HCOO]-

525.22067

226.3

[M+CH3COO]-

539.23632

220.5

[M+Na-2H]-

501.19714

210.3

[M]+

480.22192

214.0

[M]-

480.22302

214.0

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

(18f)fluortriopride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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