PubChemLite - Chembl5193970 (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC3=CC(=C(C=C3)O)O)(C)O)(C)C

InChI

InChI=1S/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-6-7-15(22)16(23)12-14/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1

InChIKey

BJRDVOOEFMVLLU-IZZBFERCSA-N

Compound name

4-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,2-diol

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]+	333.24242	181.6
[M+Na]+	355.22436	187.9
[M-H]-	331.22786	184.7
[M+NH4]+	350.26896	200.9
[M+K]+	371.19830	183.0
[M+H-H2O]+	315.23240	176.0
[M+HCOO]-	377.23334	192.0
[M+CH3COO]-	391.24899	206.4
[M+Na-2H]-	353.20981	183.1
[M]+	332.23459	177.0
[M]-	332.23569	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

181.6

[M+Na]+

355.22436

187.9

[M-H]-

331.22786

184.7

[M+NH4]+

350.26896

200.9

[M+K]+

371.19830

183.0

[M+H-H2O]+

315.23240

176.0

[M+HCOO]-

377.23334

192.0

[M+CH3COO]-

391.24899

206.4

[M+Na-2H]-

353.20981

183.1

[M]+

332.23459

177.0

[M]-

332.23569

177.0

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

Chembl5193970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe