PubChemLite - Hydropyrenol (C20H34O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]4([C@H]3[C@](CCC4)(C[C@]2(C)O)C)C

InChI

InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18+,19-,20+/m1/s1

InChIKey

QMUQTWJCAUSPCE-LZAHKMPMSA-N

Compound name

(1R,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-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]+	291.26824	174.7
[M+Na]+	313.25018	178.5
[M-H]-	289.25368	175.8
[M+NH4]+	308.29478	198.8
[M+K]+	329.22412	173.4
[M+H-H2O]+	273.25822	167.1
[M+HCOO]-	335.25916	179.8
[M+CH3COO]-	349.27481	182.7
[M+Na-2H]-	311.23563	177.1
[M]+	290.26041	167.0
[M]-	290.26151	167.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.26824

174.7

[M+Na]+

313.25018

178.5

[M-H]-

289.25368

175.8

[M+NH4]+

308.29478

198.8

[M+K]+

329.22412

173.4

[M+H-H2O]+

273.25822

167.1

[M+HCOO]-

335.25916

179.8

[M+CH3COO]-

349.27481

182.7

[M+Na-2H]-

311.23563

177.1

[M]+

290.26041

167.0

[M]-

290.26151

167.0

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

Hydropyrenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe