PubChemLite - Phellodendrine chloride (C20H24NO4)

Structural Information

Molecular Formula

SMILES

C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC

InChI

InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1

InChIKey

RBBVPNQTBKHOEQ-BJQOMGFOSA-O

Compound name

(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

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]+	343.17781	179.2
[M+Na]+	365.15975	195.4
[M+NH4]+	360.20435	190.4
[M+K]+	381.13369	186.3
[M-H]-	341.16325	183.8
[M+Na-2H]-	363.14520	184.7
[M]+	342.16998	183.5
[M]-	342.17108	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.17781

179.2

[M+Na]+

365.15975

195.4

[M+NH4]+

360.20435

190.4

[M+K]+

381.13369

186.3

[M-H]-

341.16325

183.8

[M+Na-2H]-

363.14520

184.7

[M]+

342.16998

183.5

[M]-

342.17108

183.5

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

Phellodendrine chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe