PubChemLite - Reticuline (C19H23NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC

InChI

InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

InChIKey

BHLYRWXGMIUIHG-HNNXBMFYSA-N

Compound name

(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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]+	330.17000	178.7
[M+Na]+	352.15194	186.5
[M-H]-	328.15544	182.6
[M+NH4]+	347.19654	191.5
[M+K]+	368.12588	182.1
[M+H-H2O]+	312.15998	170.2
[M+HCOO]-	374.16092	194.4
[M+CH3COO]-	388.17657	208.8
[M+Na-2H]-	350.13739	180.2
[M]+	329.16217	180.3
[M]-	329.16327	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

178.7

[M+Na]+

352.15194

186.5

[M-H]-

328.15544

182.6

[M+NH4]+

347.19654

191.5

[M+K]+

368.12588

182.1

[M+H-H2O]+

312.15998

170.2

[M+HCOO]-

374.16092

194.4

[M+CH3COO]-

388.17657

208.8

[M+Na-2H]-

350.13739

180.2

[M]+

329.16217

180.3

[M]-

329.16327

180.3

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

Reticuline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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