PubChemLite - Senecionine n-oxide (C18H25NO6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

InChI

InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

InChIKey

PLGBHVNNYDZWGZ-GPUZEBNTSA-N

Compound name

(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[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]+	352.17546	175.4
[M+Na]+	374.15740	182.2
[M-H]-	350.16090	175.7
[M+NH4]+	369.20200	190.4
[M+K]+	390.13134	176.1
[M+H-H2O]+	334.16544	180.5
[M+HCOO]-	396.16638	185.2
[M+CH3COO]-	410.18203	194.7
[M+Na-2H]-	372.14285	178.0
[M]+	351.16763	170.4
[M]-	351.16873	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17546

175.4

[M+Na]+

374.15740

182.2

[M-H]-

350.16090

175.7

[M+NH4]+

369.20200

190.4

[M+K]+

390.13134

176.1

[M+H-H2O]+

334.16544

180.5

[M+HCOO]-

396.16638

185.2

[M+CH3COO]-

410.18203

194.7

[M+Na-2H]-

372.14285

178.0

[M]+

351.16763

170.4

[M]-

351.16873

170.4

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

Senecionine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe