PubChemLite - Seneciphylline n-oxide (C18H23NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23NO6/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1

InChIKey

COHUFMBRBUPZPA-TUSLHEEYSA-N

Compound name

(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-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]+	350.15981	174.5
[M+Na]+	372.14175	181.6
[M-H]-	348.14525	174.8
[M+NH4]+	367.18635	189.5
[M+K]+	388.11569	174.9
[M+H-H2O]+	332.14979	179.7
[M+HCOO]-	394.15073	184.5
[M+CH3COO]-	408.16638	193.9
[M+Na-2H]-	370.12720	177.1
[M]+	349.15198	168.9
[M]-	349.15308	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.15981

174.5

[M+Na]+

372.14175

181.6

[M-H]-

348.14525

174.8

[M+NH4]+

367.18635

189.5

[M+K]+

388.11569

174.9

[M+H-H2O]+

332.14979

179.7

[M+HCOO]-

394.15073

184.5

[M+CH3COO]-

408.16638

193.9

[M+Na-2H]-

370.12720

177.1

[M]+

349.15198

168.9

[M]-

349.15308

168.9

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

Seneciphylline n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe