PubChemLite - Homochelidonine (C21H23NO5)

Structural Information

Molecular Formula

SMILES

CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5

InChI

InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1

InChIKey

MADYLZJCRKUBIK-RYGJVYDSSA-N

Compound name

(4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-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]+	370.16490	185.7
[M+Na]+	392.14684	194.2
[M-H]-	368.15034	191.4
[M+NH4]+	387.19144	199.5
[M+K]+	408.12078	191.8
[M+H-H2O]+	352.15488	177.8
[M+HCOO]-	414.15582	195.8
[M+CH3COO]-	428.17147	195.4
[M+Na-2H]-	390.13229	188.2
[M]+	369.15707	189.3
[M]-	369.15817	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.16490

185.7

[M+Na]+

392.14684

194.2

[M-H]-

368.15034

191.4

[M+NH4]+

387.19144

199.5

[M+K]+

408.12078

191.8

[M+H-H2O]+

352.15488

177.8

[M+HCOO]-

414.15582

195.8

[M+CH3COO]-

428.17147

195.4

[M+Na-2H]-

390.13229

188.2

[M]+

369.15707

189.3

[M]-

369.15817

189.3

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

Homochelidonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe