Oleandolide (C20H34O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C

InChI

InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1

InChIKey

PFDLUBNRHMFBGI-HRVFELILSA-N

Compound name

(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6,8,14-trihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione

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]+	387.237716	182.2
[M+Na]+	409.219658	191.4
[M-H]-	385.223164	185.9
[M+NH4]+	404.264263	186.5
[M+K]+	425.193598	191.3
[M+H-H2O]+	369.227700	183.2
[M+HCOO]-	431.228641	190.1
[M+CH3COO]-	445.244291	216.1
[M+Na-2H]-	407.205106	178.7
[M]+	386.22989142	183.4
[M]-	386.23098858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.237716

182.2

[M+Na]+

409.219658

191.4

[M-H]-

385.223164

185.9

[M+NH4]+

404.264263

186.5

[M+K]+

425.193598

191.3

[M+H-H2O]+

369.227700

183.2

[M+HCOO]-

431.228641

190.1

[M+CH3COO]-

445.244291

216.1

[M+Na-2H]-

407.205106

178.7

[M]+

386.22989142

183.4

[M]-

386.23098858

183.4

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

Oleandolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe