Senecivernine (C18H25NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C

InChI

InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

InChIKey

FLUOSFVUPTUYEX-QHOAOGIMSA-N

Compound name

(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-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]+	336.180556	173.8
[M+Na]+	358.162498	182.0
[M-H]-	334.166004	175.6
[M+NH4]+	353.207103	188.8
[M+K]+	374.136438	180.9
[M+H-H2O]+	318.170540	174.2
[M+HCOO]-	380.171481	184.7
[M+CH3COO]-	394.187131	205.5
[M+Na-2H]-	356.147946	171.6
[M]+	335.17273142	172.0
[M]-	335.17382858	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.180556

173.8

[M+Na]+

358.162498

182.0

[M-H]-

334.166004

175.6

[M+NH4]+

353.207103

188.8

[M+K]+

374.136438

180.9

[M+H-H2O]+

318.170540

174.2

[M+HCOO]-

380.171481

184.7

[M+CH3COO]-

394.187131

205.5

[M+Na-2H]-

356.147946

171.6

[M]+

335.17273142

172.0

[M]-

335.17382858

172.0

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

Senecivernine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe