Senecionine (C18H25NO5)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

InChI

InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

InChIKey

HKODIGSRFALUTA-JTLQZVBZSA-N

Compound name

(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

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]+	336.180556	174.4
[M+Na]+	358.162498	181.8
[M-H]-	334.166004	175.9
[M+NH4]+	353.207103	189.2
[M+K]+	374.136438	180.8
[M+H-H2O]+	318.170540	174.4
[M+HCOO]-	380.171481	185.4
[M+CH3COO]-	394.187131	203.5
[M+Na-2H]-	356.147946	172.6
[M]+	335.17273142	172.1
[M]-	335.17382858	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.180556

174.4

[M+Na]+

358.162498

181.8

[M-H]-

334.166004

175.9

[M+NH4]+

353.207103

189.2

[M+K]+

374.136438

180.8

[M+H-H2O]+

318.170540

174.4

[M+HCOO]-

380.171481

185.4

[M+CH3COO]-

394.187131

203.5

[M+Na-2H]-

356.147946

172.6

[M]+

335.17273142

172.1

[M]-

335.17382858

172.1

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

Senecionine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe