[(5r,5as,8as,9r)-9-(5-methoxy-3,4-dioxo-cyclohexa-1,5-dien-1-yl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate (C22H18O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=O)C(=O)C(=C5)OC

InChI

InChI=1S/C22H18O9/c1-9(23)31-21-12-6-16-15(29-8-30-16)5-11(12)18(19-13(21)7-28-22(19)26)10-3-14(24)20(25)17(4-10)27-2/h3-6,13,18-19,21H,7-8H2,1-2H3/t13-,18-,19-,21+/m1/s1

InChIKey

ZTHVJUVZEKKPDH-UKUXTQECSA-N

Compound name

[(5R,5aS,8aS,9R)-9-(5-methoxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

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]+	427.102376	191.5
[M+Na]+	449.084318	199.7
[M-H]-	425.087824	203.3
[M+NH4]+	444.128923	203.8
[M+K]+	465.058258	200.7
[M+H-H2O]+	409.092360	187.3
[M+HCOO]-	471.093301	204.5
[M+CH3COO]-	485.108951	229.8
[M+Na-2H]-	447.069766	190.6
[M]+	426.09455142	198.6
[M]-	426.09564858	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.102376

191.5

[M+Na]+

449.084318

199.7

[M-H]-

425.087824

203.3

[M+NH4]+

444.128923

203.8

[M+K]+

465.058258

200.7

[M+H-H2O]+

409.092360

187.3

[M+HCOO]-

471.093301

204.5

[M+CH3COO]-

485.108951

229.8

[M+Na-2H]-

447.069766

190.6

[M]+

426.09455142

198.6

[M]-

426.09564858

198.6

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

[(5r,5as,8as,9r)-9-(5-methoxy-3,4-dioxo-cyclohexa-1,5-dien-1-yl)-8-oxo-5a,6,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe