[(3s,4r,8r,9e)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (z)-2-methylbut-2-enoate (C20H22O6)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1CC2=CC(C/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC2=O

InChI

InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14?,15-,16+,17+/m1/s1

InChIKey

FTPHYXGWMIZVMP-UGZAWPFQSA-N

Compound name

[(3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate

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]+	359.148906	179.0
[M+Na]+	381.130848	186.5
[M-H]-	357.134354	182.0
[M+NH4]+	376.175453	193.3
[M+K]+	397.104788	185.9
[M+H-H2O]+	341.138890	179.8
[M+HCOO]-	403.139831	192.7
[M+CH3COO]-	417.155481	213.2
[M+Na-2H]-	379.116296	175.8
[M]+	358.14108142	180.9
[M]-	358.14217858	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.148906

179.0

[M+Na]+

381.130848

186.5

[M-H]-

357.134354

182.0

[M+NH4]+

376.175453

193.3

[M+K]+

397.104788

185.9

[M+H-H2O]+

341.138890

179.8

[M+HCOO]-

403.139831

192.7

[M+CH3COO]-

417.155481

213.2

[M+Na-2H]-

379.116296

175.8

[M]+

358.14108142

180.9

[M]-

358.14217858

180.9

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

[(3s,4r,8r,9e)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (z)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe