PubChemLite - Seneciphylline (C18H23NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1

InChIKey

FCEVNJIUIMLVML-QPSVUOIXSA-N

Compound name

(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-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]+	334.16490	173.3
[M+Na]+	356.14684	181.0
[M-H]-	332.15034	174.8
[M+NH4]+	351.19144	188.1
[M+K]+	372.12078	179.4
[M+H-H2O]+	316.15488	173.4
[M+HCOO]-	378.15582	184.5
[M+CH3COO]-	392.17147	202.9
[M+Na-2H]-	354.13229	171.6
[M]+	333.15707	170.3
[M]-	333.15817	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.16490

173.3

[M+Na]+

356.14684

181.0

[M-H]-

332.15034

174.8

[M+NH4]+

351.19144

188.1

[M+K]+

372.12078

179.4

[M+H-H2O]+

316.15488

173.4

[M+HCOO]-

378.15582

184.5

[M+CH3COO]-

392.17147

202.9

[M+Na-2H]-

354.13229

171.6

[M]+

333.15707

170.3

[M]-

333.15817

170.3

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

Seneciphylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe