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]+	370.164896	185.7
[M+Na]+	392.146838	194.2
[M-H]-	368.150344	191.4
[M+NH4]+	387.191443	199.5
[M+K]+	408.120778	191.8
[M+H-H2O]+	352.154880	177.8
[M+HCOO]-	414.155821	195.8
[M+CH3COO]-	428.171471	195.4
[M+Na-2H]-	390.132286	188.2
[M]+	369.15707142	189.3
[M]-	369.15816858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.164896

185.7

[M+Na]+

392.146838

194.2

[M-H]-

368.150344

191.4

[M+NH4]+

387.191443

199.5

[M+K]+

408.120778

191.8

[M+H-H2O]+

352.154880

177.8

[M+HCOO]-

414.155821

195.8

[M+CH3COO]-

428.171471

195.4

[M+Na-2H]-

390.132286

188.2

[M]+

369.15707142

189.3

[M]-

369.15816858

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