Berberine (C20H18NO4)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

InChI

InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

InChIKey

YBHILYKTIRIUTE-UHFFFAOYSA-N

Compound name

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

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]+	337.130876	177.3
[M+Na]+	359.112818	186.7
[M-H]-	335.116324	184.9
[M+NH4]+	354.157423	192.5
[M+K]+	375.086758	178.9
[M+H-H2O]+	319.120860	171.3
[M+HCOO]-	381.121801	191.7
[M+CH3COO]-	395.137451	188.4
[M+Na-2H]-	357.098266	186.0
[M]+	336.12305142	181.5
[M]-	336.12414858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.130876

177.3

[M+Na]+

359.112818

186.7

[M-H]-

335.116324

184.9

[M+NH4]+

354.157423

192.5

[M+K]+

375.086758

178.9

[M+H-H2O]+

319.120860

171.3

[M+HCOO]-

381.121801

191.7

[M+CH3COO]-

395.137451

188.4

[M+Na-2H]-

357.098266

186.0

[M]+

336.12305142

181.5

[M]-

336.12414858

181.5

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

Berberine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe