PubChemLite - Hydroxymethyl(dimethyl)[?]ol (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3[C@]([C@@H]1CC[C@@H]4C25CC[C@@]([C@H](C4)C5)(CO)O)(CO3)C

InChI

InChI=1S/C20H32O3/c1-17-12-23-16(17)5-6-18(2)15(17)4-3-13-9-14-10-19(13,18)7-8-20(14,22)11-21/h13-16,21-22H,3-12H2,1-2H3/t13-,14+,15-,16?,17-,18-,19?,20-/m0/s1

InChIKey

MBZXFPPNEXKMJW-RZUKIMCXSA-N

Compound name

(2S,8R,9R,12S,14R,15R)-15-(hydroxymethyl)-2,8-dimethyl-6-oxapentacyclo[12.3.1.01,12.02,9.05,8]octadecan-15-ol

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]+	321.24242	180.3
[M+Na]+	343.22436	184.5
[M-H]-	319.22786	182.9
[M+NH4]+	338.26896	198.9
[M+K]+	359.19830	182.2
[M+H-H2O]+	303.23240	170.9
[M+HCOO]-	365.23334	184.0
[M+CH3COO]-	379.24899	187.9
[M+Na-2H]-	341.20981	183.6
[M]+	320.23459	183.7
[M]-	320.23569	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

180.3

[M+Na]+

343.22436

184.5

[M-H]-

319.22786

182.9

[M+NH4]+

338.26896

198.9

[M+K]+

359.19830

182.2

[M+H-H2O]+

303.23240

170.9

[M+HCOO]-

365.23334

184.0

[M+CH3COO]-

379.24899

187.9

[M+Na-2H]-

341.20981

183.6

[M]+

320.23459

183.7

[M]-

320.23569

183.7

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

Hydroxymethyl(dimethyl)[?]ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe