PubChemLite - (3ar,3br,5as,9as,11as)-11a-hydroxy-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3h-naphtho[2,1-e]isobenzofuran-1-one (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]3(C2CC[C@@]4([C@H]3COC4=O)O)C)(C)C

InChI

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

InChIKey

QQIJRGIKSPJNAQ-JPUMEBGPSA-N

Compound name

(3aR,3bR,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

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	176.9
[M+Na]+	343.22436	183.6
[M-H]-	319.22786	180.8
[M+NH4]+	338.26896	201.9
[M+K]+	359.19830	179.5
[M+H-H2O]+	303.23240	171.3
[M+HCOO]-	365.23334	184.0
[M+CH3COO]-	379.24899	186.3
[M+Na-2H]-	341.20981	179.8
[M]+	320.23459	171.7
[M]-	320.23569	171.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

176.9

[M+Na]+

343.22436

183.6

[M-H]-

319.22786

180.8

[M+NH4]+

338.26896

201.9

[M+K]+

359.19830

179.5

[M+H-H2O]+

303.23240

171.3

[M+HCOO]-

365.23334

184.0

[M+CH3COO]-

379.24899

186.3

[M+Na-2H]-

341.20981

179.8

[M]+

320.23459

171.7

[M]-

320.23569

171.7

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

(3ar,3br,5as,9as,11as)-11a-hydroxy-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3h-naphtho[2,1-e]isobenzofuran-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe