PubChemLite - Sinomenine (C19H23NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC

InChI

InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

InChIKey

INYYVPJSBIVGPH-QHRIQVFBSA-N

Compound name

(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

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	177.4
[M+Na]+	352.15194	184.9
[M-H]-	328.15544	180.6
[M+NH4]+	347.19654	194.3
[M+K]+	368.12588	180.8
[M+H-H2O]+	312.15998	168.6
[M+HCOO]-	374.16092	188.9
[M+CH3COO]-	388.17657	211.9
[M+Na-2H]-	350.13739	180.7
[M]+	329.16217	177.1
[M]-	329.16327	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

177.4

[M+Na]+

352.15194

184.9

[M-H]-

328.15544

180.6

[M+NH4]+

347.19654

194.3

[M+K]+

368.12588

180.8

[M+H-H2O]+

312.15998

168.6

[M+HCOO]-

374.16092

188.9

[M+CH3COO]-

388.17657

211.9

[M+Na-2H]-

350.13739

180.7

[M]+

329.16217

177.1

[M]-

329.16327

177.1

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

Sinomenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe