PubChemLite - Chelirubine (C21H16NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3

InChI

InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1

InChIKey

RNSBFHHWMMKJAM-UHFFFAOYSA-N

Compound name

15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-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]+	363.11012	180.3
[M+Na]+	385.09206	192.1
[M-H]-	361.09556	191.2
[M+NH4]+	380.13666	194.6
[M+K]+	401.06600	186.4
[M+H-H2O]+	345.10010	176.6
[M+HCOO]-	407.10104	194.2
[M+CH3COO]-	421.11669	192.4
[M+Na-2H]-	383.07751	188.3
[M]+	362.10229	188.7
[M]-	362.10339	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.11012

180.3

[M+Na]+

385.09206

192.1

[M-H]-

361.09556

191.2

[M+NH4]+

380.13666

194.6

[M+K]+

401.06600

186.4

[M+H-H2O]+

345.10010

176.6

[M+HCOO]-

407.10104

194.2

[M+CH3COO]-

421.11669

192.4

[M+Na-2H]-

383.07751

188.3

[M]+

362.10229

188.7

[M]-

362.10339

188.7

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

Chelirubine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe