PubChemLite - Ryanodol (C20H32O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)O)(C(C)C)O)C)O)C)O

InChI

InChI=1S/C20H32O8/c1-9(2)17(25)12(22)18(26)13(4)8-16(24)14(17,5)20(18,27)19(28-16)11(21)10(3)6-7-15(13,19)23/h9-12,21-27H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16-,17+,18+,19+,20+/m0/s1

InChIKey

POSDEVOSMOCDHR-BPHXWNOMSA-N

Compound name

(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,13,14-heptol

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]+	401.21700	185.8
[M+Na]+	423.19894	195.4
[M-H]-	399.20244	181.5
[M+NH4]+	418.24354	215.7
[M+K]+	439.17288	189.7
[M+H-H2O]+	383.20698	186.4
[M+HCOO]-	445.20792	182.3
[M+CH3COO]-	459.22357	193.1
[M+Na-2H]-	421.18439	194.3
[M]+	400.20917	192.3
[M]-	400.21027	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.21700

185.8

[M+Na]+

423.19894

195.4

[M-H]-

399.20244

181.5

[M+NH4]+

418.24354

215.7

[M+K]+

439.17288

189.7

[M+H-H2O]+

383.20698

186.4

[M+HCOO]-

445.20792

182.3

[M+CH3COO]-

459.22357

193.1

[M+Na-2H]-

421.18439

194.3

[M]+

400.20917

192.3

[M]-

400.21027

192.3

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

Ryanodol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe