PubChemLite - Iso-1 f-18 (C25H33FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC[18F])C(=O)NCCCCN2CCC3=CC(=C(C=C3C2)OC)OC

InChI

InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/i26-1

InChIKey

QVRVXSZKCXFBTE-KPVNRNJOSA-N

Compound name

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoranylethoxy)-5-methylbenzamide

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]+	444.25224	210.6
[M+Na]+	466.23418	214.6
[M-H]-	442.23768	214.0
[M+NH4]+	461.27878	219.0
[M+K]+	482.20812	210.0
[M+H-H2O]+	426.24222	198.7
[M+HCOO]-	488.24316	226.3
[M+CH3COO]-	502.25881	236.9
[M+Na-2H]-	464.21963	209.2
[M]+	443.24441	214.1
[M]-	443.24551	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.25224

210.6

[M+Na]+

466.23418

214.6

[M-H]-

442.23768

214.0

[M+NH4]+

461.27878

219.0

[M+K]+

482.20812

210.0

[M+H-H2O]+

426.24222

198.7

[M+HCOO]-

488.24316

226.3

[M+CH3COO]-

502.25881

236.9

[M+Na-2H]-

464.21963

209.2

[M]+

443.24441

214.1

[M]-

443.24551

214.1

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

Iso-1 f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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