PubChemLite - Dwe4epg9l4 (C26H34FNO3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)CCCC3CCCC4=C3C=CC=C4OCC[18F])OC

InChI

InChI=1S/C26H34FNO3/c1-29-25-16-20-11-14-28(18-21(20)17-26(25)30-2)13-5-7-19-6-3-9-23-22(19)8-4-10-24(23)31-15-12-27/h4,8,10,16-17,19H,3,5-7,9,11-15,18H2,1-2H3/i27-1

InChIKey

ZRXRCJGQDJTQQV-FMLNDMEQSA-N

Compound name

2-[3-[5-(2-(18F)fluoranylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

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]+	427.26208	208.1
[M+Na]+	449.24402	211.8
[M-H]-	425.24752	211.5
[M+NH4]+	444.28862	218.1
[M+K]+	465.21796	205.9
[M+H-H2O]+	409.25206	195.6
[M+HCOO]-	471.25300	219.6
[M+CH3COO]-	485.26865	231.5
[M+Na-2H]-	447.22947	207.2
[M]+	426.25425	208.0
[M]-	426.25535	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.26208

208.1

[M+Na]+

449.24402

211.8

[M-H]-

425.24752

211.5

[M+NH4]+

444.28862

218.1

[M+K]+

465.21796

205.9

[M+H-H2O]+

409.25206

195.6

[M+HCOO]-

471.25300

219.6

[M+CH3COO]-

485.26865

231.5

[M+Na-2H]-

447.22947

207.2

[M]+

426.25425

208.0

[M]-

426.25535

208.0

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

Dwe4epg9l4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe