PubChemLite - Sitsirikine sulfate (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3

InChI

InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1

InChIKey

JGKCGXVOATXMRM-UHEFJODHSA-N

Compound name

methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate

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]+	355.20162	186.1
[M+Na]+	377.18356	191.3
[M-H]-	353.18706	185.9
[M+NH4]+	372.22816	199.6
[M+K]+	393.15750	184.9
[M+H-H2O]+	337.19160	178.1
[M+HCOO]-	399.19254	195.3
[M+CH3COO]-	413.20819	193.5
[M+Na-2H]-	375.16901	185.3
[M]+	354.19379	183.2
[M]-	354.19489	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

186.1

[M+Na]+

377.18356

191.3

[M-H]-

353.18706

185.9

[M+NH4]+

372.22816

199.6

[M+K]+

393.15750

184.9

[M+H-H2O]+

337.19160

178.1

[M+HCOO]-

399.19254

195.3

[M+CH3COO]-

413.20819

193.5

[M+Na-2H]-

375.16901

185.3

[M]+

354.19379

183.2

[M]-

354.19489

183.2

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

Sitsirikine sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe