[(3r,3ar,4r,6z,9r,10z,11as)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3h-cyclodeca[b]furan-4-yl] (e)-2-methylbut-2-enoate (C20H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O6/c1-5-11(2)19(23)25-16-9-14(10-21)6-7-15(22)8-12(3)18-17(16)13(4)20(24)26-18/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6-/t13-,15-,16-,17-,18-/m1/s1

InChIKey

LSUBJHWCFGWJRL-CRNJKHTHSA-N

Compound name

[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-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]+	365.195876	183.5
[M+Na]+	387.177818	189.3
[M-H]-	363.181324	183.4
[M+NH4]+	382.222423	194.4
[M+K]+	403.151758	187.8
[M+H-H2O]+	347.185860	182.2
[M+HCOO]-	409.186801	196.0
[M+CH3COO]-	423.202451	210.2
[M+Na-2H]-	385.163266	178.1
[M]+	364.18805142	182.6
[M]-	364.18914858	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.195876

183.5

[M+Na]+

387.177818

189.3

[M-H]-

363.181324

183.4

[M+NH4]+

382.222423

194.4

[M+K]+

403.151758

187.8

[M+H-H2O]+

347.185860

182.2

[M+HCOO]-

409.186801

196.0

[M+CH3COO]-

423.202451

210.2

[M+Na-2H]-

385.163266

178.1

[M]+

364.18805142

182.6

[M]-

364.18914858

182.6

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

[(3r,3ar,4r,6z,9r,10z,11as)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3h-cyclodeca[b]furan-4-yl] (e)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe