PubChemLite - Sanguinarine (C20H14NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6

InChI

InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1

InChIKey

INVGWHRKADIJHF-UHFFFAOYSA-N

Compound name

24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

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]+	333.09958	171.2
[M+Na]+	355.08152	183.0
[M-H]-	331.08502	181.9
[M+NH4]+	350.12612	186.6
[M+K]+	371.05546	176.8
[M+H-H2O]+	315.08956	167.6
[M+HCOO]-	377.09050	185.5
[M+CH3COO]-	391.10615	183.7
[M+Na-2H]-	353.06697	180.1
[M]+	332.09175	177.6
[M]-	332.09285	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.09958

171.2

[M+Na]+

355.08152

183.0

[M-H]-

331.08502

181.9

[M+NH4]+

350.12612

186.6

[M+K]+

371.05546

176.8

[M+H-H2O]+

315.08956

167.6

[M+HCOO]-

377.09050

185.5

[M+CH3COO]-

391.10615

183.7

[M+Na-2H]-

353.06697

180.1

[M]+

332.09175

177.6

[M]-

332.09285

177.6

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

Sanguinarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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