PubChemLite - (2s,13s,5r,6r)-6-(hydroxymethyl)-2,6,13-trimethyl-14-oxapentacyclo[10.4.1.0<1,10>.0<2,7>.0<13,15>]heptadecan-5-ol (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24C[C@@H](C3)[C@]5(C(C4)O5)C)(C)CO)O

InChI

InChI=1S/C20H32O3/c1-17(11-21)14-5-4-12-8-13-9-20(12,10-16-19(13,3)23-16)18(14,2)7-6-15(17)22/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14-,15+,16?,17-,18-,19-,20?/m0/s1

InChIKey

QUUIOIWLOGPMLZ-LGWUAWDNSA-N

Compound name

(2S,5R,6R,7R,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyl-14-oxapentacyclo[10.4.1.01,10.02,7.013,15]heptadecan-5-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	178.1
[M+Na]+	343.22436	186.1
[M-H]-	319.22786	181.3
[M+NH4]+	338.26896	198.2
[M+K]+	359.19830	182.9
[M+H-H2O]+	303.23240	173.5
[M+HCOO]-	365.23334	181.1
[M+CH3COO]-	379.24899	186.6
[M+Na-2H]-	341.20981	182.0
[M]+	320.23459	178.1
[M]-	320.23569	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

178.1

[M+Na]+

343.22436

186.1

[M-H]-

319.22786

181.3

[M+NH4]+

338.26896

198.2

[M+K]+

359.19830

182.9

[M+H-H2O]+

303.23240

173.5

[M+HCOO]-

365.23334

181.1

[M+CH3COO]-

379.24899

186.6

[M+Na-2H]-

341.20981

182.0

[M]+

320.23459

178.1

[M]-

320.23569

178.1

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

(2s,13s,5r,6r)-6-(hydroxymethyl)-2,6,13-trimethyl-14-oxapentacyclo[10.4.1.0<1,10>.0<2,7>.0<13,15>]heptadecan-5-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe