PubChemLite - 8beta-angeloyloxy-15-hydroxy-1alpha,10r-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide (C22H32O8)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1CC(C(CC(=O)C(CC2C1C(=C)C(=O)O2)CO)OC)(C)OC

InChI

InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3/b12-7+

InChIKey

LOQBOYSPYWSYGO-KPKJPENVSA-N

Compound name

[10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[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]+	425.21700	191.6
[M+Na]+	447.19894	197.1
[M-H]-	423.20244	192.2
[M+NH4]+	442.24354	202.5
[M+K]+	463.17288	196.7
[M+H-H2O]+	407.20698	191.7
[M+HCOO]-	469.20792	202.7
[M+CH3COO]-	483.22357	223.4
[M+Na-2H]-	445.18439	186.2
[M]+	424.20917	192.9
[M]-	424.21027	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21700

191.6

[M+Na]+

447.19894

197.1

[M-H]-

423.20244

192.2

[M+NH4]+

442.24354

202.5

[M+K]+

463.17288

196.7

[M+H-H2O]+

407.20698

191.7

[M+HCOO]-

469.20792

202.7

[M+CH3COO]-

483.22357

223.4

[M+Na-2H]-

445.18439

186.2

[M]+

424.20917

192.9

[M]-

424.21027

192.9

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

8beta-angeloyloxy-15-hydroxy-1alpha,10r-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe