Chelidonine n-oxide (C20H19NO6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC2=CC3=C(C=C2C4C1C5=CC6=C(C=C5CC4O)OCO6)OCO3)[O-]

InChI

InChI=1S/C20H19NO6/c1-21(23)7-11-4-16-17(26-9-25-16)5-12(11)19-14(22)2-10-3-15-18(27-8-24-15)6-13(10)20(19)21/h3-6,14,19-20,22H,2,7-9H2,1H3

InChIKey

ONQWPCDHWLNCRM-UHFFFAOYSA-N

Compound name

12-methyl-12-oxido-5,7,17,19-tetraoxa-12-azoniahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-2,4(8),9,14,16(20),21-hexaen-24-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]+	370.128526	176.5
[M+Na]+	392.110468	184.0
[M-H]-	368.113974	183.1
[M+NH4]+	387.155073	190.6
[M+K]+	408.084408	178.1
[M+H-H2O]+	352.118510	174.9
[M+HCOO]-	414.119451	182.9
[M+CH3COO]-	428.135101	207.3
[M+Na-2H]-	390.095916	182.6
[M]+	369.12070142	176.2
[M]-	369.12179858	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.128526

176.5

[M+Na]+

392.110468

184.0

[M-H]-

368.113974

183.1

[M+NH4]+

387.155073

190.6

[M+K]+

408.084408

178.1

[M+H-H2O]+

352.118510

174.9

[M+HCOO]-

414.119451

182.9

[M+CH3COO]-

428.135101

207.3

[M+Na-2H]-

390.095916

182.6

[M]+

369.12070142

176.2

[M]-

369.12179858

176.2

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

Chelidonine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe