PubChemLite - Sonchifolin (C21H26O6)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C/C(=C\CC/C(=C/C2C1C(=C)C(=O)O2)/C)/C(=O)OC

InChI

InChI=1S/C21H26O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9-10,16-18H,4,7-8,11H2,1-3,5H3/b12-10+,13-6-,15-9+

InChIKey

DBSZDVZLFLCIOQ-VPXSVSNXSA-N

Compound name

methyl (6E,10E)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

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]+	375.18022	185.5
[M+Na]+	397.16216	193.1
[M+NH4]+	392.20676	188.6
[M+K]+	413.13610	191.6
[M-H]-	373.16566	185.2
[M+Na-2H]-	395.14761	183.8
[M]+	374.17239	185.7
[M]-	374.17349	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18022

185.5

[M+Na]+

397.16216

193.1

[M+NH4]+

392.20676

188.6

[M+K]+

413.13610

191.6

[M-H]-

373.16566

185.2

[M+Na-2H]-

395.14761

183.8

[M]+

374.17239

185.7

[M]-

374.17349

185.7

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

Sonchifolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe