PubChemLite - Isorheagenine (C20H19NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3

InChI

InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3

InChIKey

XUYAYNRYVXHNOQ-UHFFFAOYSA-N

Compound name

13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-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]+	370.12853	176.6
[M+Na]+	392.11047	185.3
[M-H]-	368.11397	186.7
[M+NH4]+	387.15507	188.4
[M+K]+	408.08441	187.1
[M+H-H2O]+	352.11851	173.7
[M+HCOO]-	414.11945	184.1
[M+CH3COO]-	428.13510	187.0
[M+Na-2H]-	390.09592	179.4
[M]+	369.12070	178.1
[M]-	369.12180	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

176.6

[M+Na]+

392.11047

185.3

[M-H]-

368.11397

186.7

[M+NH4]+

387.15507

188.4

[M+K]+

408.08441

187.1

[M+H-H2O]+

352.11851

173.7

[M+HCOO]-

414.11945

184.1

[M+CH3COO]-

428.13510

187.0

[M+Na-2H]-

390.09592

179.4

[M]+

369.12070

178.1

[M]-

369.12180

178.1

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

Isorheagenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe