PubChemLite - 8,11a-methano-11ah-cyclohepta[a]naphthalene-4,9-dimethanol, 1,2,3,4,4a,5,6,6a,7,8,11,11b-dodecahydro-3-hydroxy-4,11b-dimethyl-, (3r,4r,4ar,6as,8r,11bs)- (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24CC=C([C@H](C3)C4)CO)(C)CO)O

InChI

InChI=1S/C20H32O3/c1-18(12-22)16-4-3-15-9-14-10-20(15,8-5-13(14)11-21)19(16,2)7-6-17(18)23/h5,14-17,21-23H,3-4,6-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20?/m1/s1

InChIKey

HVNUKKHYKGOGAK-FBYNKPCYSA-N

Compound name

(2S,5R,6R,7R,10S,12R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-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	181.1
[M+Na]+	343.22436	186.3
[M-H]-	319.22786	181.0
[M+NH4]+	338.26896	204.5
[M+K]+	359.19830	179.9
[M+H-H2O]+	303.23240	175.9
[M+HCOO]-	365.23334	187.4
[M+CH3COO]-	379.24899	189.0
[M+Na-2H]-	341.20981	182.7
[M]+	320.23459	175.3
[M]-	320.23569	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

181.1

[M+Na]+

343.22436

186.3

[M-H]-

319.22786

181.0

[M+NH4]+

338.26896

204.5

[M+K]+

359.19830

179.9

[M+H-H2O]+

303.23240

175.9

[M+HCOO]-

365.23334

187.4

[M+CH3COO]-

379.24899

189.0

[M+Na-2H]-

341.20981

182.7

[M]+

320.23459

175.3

[M]-

320.23569

175.3

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

8,11a-methano-11ah-cyclohepta[a]naphthalene-4,9-dimethanol, 1,2,3,4,4a,5,6,6a,7,8,11,11b-dodecahydro-3-hydroxy-4,11b-dimethyl-, (3r,4r,4ar,6as,8r,11bs)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe