PubChemLite - 84218-40-6 (C27H28FN3O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(N(CCC2=C1)CNC3=CC=C(C=C3)F)CC4=CNC5=CC=CC=C54)OC

InChI

InChI=1S/C27H28FN3O2/c1-32-26-14-18-11-12-31(17-30-21-9-7-20(28)8-10-21)25(23(18)15-27(26)33-2)13-19-16-29-24-6-4-3-5-22(19)24/h3-10,14-16,25,29-30H,11-13,17H2,1-2H3

InChIKey

ODINKNVMGIPCHL-UHFFFAOYSA-N

Compound name

4-fluoro-N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline

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]+	446.22383	209.0
[M+Na]+	468.20577	216.2
[M-H]-	444.20927	215.2
[M+NH4]+	463.25037	217.9
[M+K]+	484.17971	207.6
[M+H-H2O]+	428.21381	196.4
[M+HCOO]-	490.21475	224.7
[M+CH3COO]-	504.23040	216.4
[M+Na-2H]-	466.19122	209.7
[M]+	445.21600	209.1
[M]-	445.21710	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.22383

209.0

[M+Na]+

468.20577

216.2

[M-H]-

444.20927

215.2

[M+NH4]+

463.25037

217.9

[M+K]+

484.17971

207.6

[M+H-H2O]+

428.21381

196.4

[M+HCOO]-

490.21475

224.7

[M+CH3COO]-

504.23040

216.4

[M+Na-2H]-

466.19122

209.7

[M]+

445.21600

209.1

[M]-

445.21710

209.1

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

84218-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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