PubChemLite - Nsc674065 (C27H27NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2C(=O)C4=CC=CC=C4)OC)OC)OC

InChI

InChI=1S/C27H27NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h5-11,14-17H,12-13H2,1-4H3/b22-14-

InChIKey

GMKYVBRSWLJBBE-HMAPJEAMSA-N

Compound name

[(1Z)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]-phenylmethanone

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]+	446.19621	210.3
[M+Na]+	468.17815	216.4
[M-H]-	444.18165	218.9
[M+NH4]+	463.22275	218.4
[M+K]+	484.15209	211.8
[M+H-H2O]+	428.18619	198.2
[M+HCOO]-	490.18713	226.7
[M+CH3COO]-	504.20278	233.4
[M+Na-2H]-	466.16360	209.5
[M]+	445.18838	214.2
[M]-	445.18948	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19621

210.3

[M+Na]+

468.17815

216.4

[M-H]-

444.18165

218.9

[M+NH4]+

463.22275

218.4

[M+K]+

484.15209

211.8

[M+H-H2O]+

428.18619

198.2

[M+HCOO]-

490.18713

226.7

[M+CH3COO]-

504.20278

233.4

[M+Na-2H]-

466.16360

209.5

[M]+

445.18838

214.2

[M]-

445.18948

214.2

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

Nsc674065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe