PubChemLite - Isositsirikine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34

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/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1

InChIKey

RGXKJLTVROJBKZ-LZNZQLKFSA-N

Compound name

methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[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	186.4
[M+Na]+	377.18356	191.7
[M-H]-	353.18706	186.3
[M+NH4]+	372.22816	199.9
[M+K]+	393.15750	185.3
[M+H-H2O]+	337.19160	178.4
[M+HCOO]-	399.19254	195.6
[M+CH3COO]-	413.20819	193.8
[M+Na-2H]-	375.16901	185.5
[M]+	354.19379	183.5
[M]-	354.19489	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

186.4

[M+Na]+

377.18356

191.7

[M-H]-

353.18706

186.3

[M+NH4]+

372.22816

199.9

[M+K]+

393.15750

185.3

[M+H-H2O]+

337.19160

178.4

[M+HCOO]-

399.19254

195.6

[M+CH3COO]-

413.20819

193.8

[M+Na-2H]-

375.16901

185.5

[M]+

354.19379

183.5

[M]-

354.19489

183.5

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

Isositsirikine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe