Ocobullenone (C21H22O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5

InChI

InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18-,20+,21-/m1/s1

InChIKey

VMBFNOIPGQFDTB-XFHMVGKKSA-N

Compound name

(1R,8R,9R,10R)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

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]+	371.148906	180.1
[M+Na]+	393.130848	189.3
[M-H]-	369.134354	191.5
[M+NH4]+	388.175453	199.5
[M+K]+	409.104788	189.3
[M+H-H2O]+	353.138890	178.3
[M+HCOO]-	415.139831	193.8
[M+CH3COO]-	429.155481	192.3
[M+Na-2H]-	391.116296	182.3
[M]+	370.14108142	187.4
[M]-	370.14217858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.148906

180.1

[M+Na]+

393.130848

189.3

[M-H]-

369.134354

191.5

[M+NH4]+

388.175453

199.5

[M+K]+

409.104788

189.3

[M+H-H2O]+

353.138890

178.3

[M+HCOO]-

415.139831

193.8

[M+CH3COO]-

429.155481

192.3

[M+Na-2H]-

391.116296

182.3

[M]+

370.14108142

187.4

[M]-

370.14217858

187.4

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

Ocobullenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe