PubChemLite - (3ar,3bs,5as,9as,11as)-11a-hydroxy-6,6,9a-trimethyl-1-oxo-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3h-naphtho[2,1-e]isobenzofuran-3b-carbaldehyde (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/c1-17(2)7-4-8-18(3)13(17)5-9-19(12-21)14(18)6-10-20(23)15(19)11-24-16(20)22/h12-15,23H,4-11H2,1-3H3/t13-,14?,15-,18-,19-,20-/m0/s1

InChIKey

GMWXGIMYHTYVNT-LUNSGJIPSA-N

Compound name

(3aR,3bS,5aS,9aS,11aS)-11a-hydroxy-6,6,9a-trimethyl-1-oxo-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3H-naphtho[2,1-e][2]benzofuran-3b-carbaldehyde

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]+	335.22170	178.5
[M+Na]+	357.20364	185.3
[M-H]-	333.20714	182.3
[M+NH4]+	352.24824	202.7
[M+K]+	373.17758	181.3
[M+H-H2O]+	317.21168	173.1
[M+HCOO]-	379.21262	185.9
[M+CH3COO]-	393.22827	187.8
[M+Na-2H]-	355.18909	181.9
[M]+	334.21387	174.2
[M]-	334.21497	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

178.5

[M+Na]+

357.20364

185.3

[M-H]-

333.20714

182.3

[M+NH4]+

352.24824

202.7

[M+K]+

373.17758

181.3

[M+H-H2O]+

317.21168

173.1

[M+HCOO]-

379.21262

185.9

[M+CH3COO]-

393.22827

187.8

[M+Na-2H]-

355.18909

181.9

[M]+

334.21387

174.2

[M]-

334.21497

174.2

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

(3ar,3bs,5as,9as,11as)-11a-hydroxy-6,6,9a-trimethyl-1-oxo-3a,4,5,5a,7,8,9,9b,10,11-decahydro-3h-naphtho[2,1-e]isobenzofuran-3b-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe