PubChemLite - [(1s,2r,4s,6r,8s,9s,11r)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (z)-2-methylbut-2-enoate (C20H28O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@H](O2)C[C@@H]([C@@](C[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)O)C

InChI

InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14+,15-,16+,19+,20+/m1/s1

InChIKey

OFNWVOIJEOVYPP-CFUPXWRKSA-N

Compound name

[(1S,2R,4S,6R,8S,9S,11R)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-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]+	381.19078	179.5
[M+Na]+	403.17272	187.9
[M-H]-	379.17622	181.6
[M+NH4]+	398.21732	188.7
[M+K]+	419.14666	187.7
[M+H-H2O]+	363.18076	182.1
[M+HCOO]-	425.18170	186.8
[M+CH3COO]-	439.19735	214.5
[M+Na-2H]-	401.15817	179.1
[M]+	380.18295	182.9
[M]-	380.18405	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.19078

179.5

[M+Na]+

403.17272

187.9

[M-H]-

379.17622

181.6

[M+NH4]+

398.21732

188.7

[M+K]+

419.14666

187.7

[M+H-H2O]+

363.18076

182.1

[M+HCOO]-

425.18170

186.8

[M+CH3COO]-

439.19735

214.5

[M+Na-2H]-

401.15817

179.1

[M]+

380.18295

182.9

[M]-

380.18405

182.9

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

[(1s,2r,4s,6r,8s,9s,11r)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (z)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe