PubChemLite - Didehydroryanodol (C20H30O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O8/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/h9,11-12,21-27H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1

InChIKey

VMZSULUKHWFTRZ-KPUDSNMQSA-N

Compound name

(1R,2R,6S,7S,9S,10S,11S,12R,13S,14R)-7,10-dimethyl-3-methylidene-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]+	399.20134	185.1
[M+Na]+	421.18328	194.8
[M-H]-	397.18678	180.7
[M+NH4]+	416.22788	214.9
[M+K]+	437.15722	188.6
[M+H-H2O]+	381.19132	185.7
[M+HCOO]-	443.19226	181.7
[M+CH3COO]-	457.20791	192.3
[M+Na-2H]-	419.16873	193.5
[M]+	398.19351	191.0
[M]-	398.19461	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20134

185.1

[M+Na]+

421.18328

194.8

[M-H]-

397.18678

180.7

[M+NH4]+

416.22788

214.9

[M+K]+

437.15722

188.6

[M+H-H2O]+

381.19132

185.7

[M+HCOO]-

443.19226

181.7

[M+CH3COO]-

457.20791

192.3

[M+Na-2H]-

419.16873

193.5

[M]+

398.19351

191.0

[M]-

398.19461

191.0

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

Didehydroryanodol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe