PubChemLite - 1(15),8(19)-trinervitadiene-3alpha,5alpha,18-triol (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCC(=C)[C@@H]2C[C@H]([C@]3([C@@H]2C(=C(CC1)C[C@@H]3O)C)CO)O

InChI

InChI=1S/C20H32O3/c1-12-5-4-6-13(2)16-10-18(23)20(11-21)17(22)9-15(8-7-12)14(3)19(16)20/h12,16-19,21-23H,2,4-11H2,1,3H3/t12-,16-,17-,18+,19+,20-/m0/s1

InChIKey

CQBMUHFERZKRSJ-JHBMXPPKSA-N

Compound name

(1R,6S,11S,12S,13R,15S)-12-(hydroxymethyl)-6,16-dimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-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]+	321.24242	180.9
[M+Na]+	343.22436	185.7
[M-H]-	319.22786	177.1
[M+NH4]+	338.26896	198.0
[M+K]+	359.19830	180.7
[M+H-H2O]+	303.23240	180.4
[M+HCOO]-	365.23334	188.2
[M+CH3COO]-	379.24899	201.7
[M+Na-2H]-	341.20981	177.9
[M]+	320.23459	173.1
[M]-	320.23569	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

180.9

[M+Na]+

343.22436

185.7

[M-H]-

319.22786

177.1

[M+NH4]+

338.26896

198.0

[M+K]+

359.19830

180.7

[M+H-H2O]+

303.23240

180.4

[M+HCOO]-

365.23334

188.2

[M+CH3COO]-

379.24899

201.7

[M+Na-2H]-

341.20981

177.9

[M]+

320.23459

173.1

[M]-

320.23569

173.1

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

1(15),8(19)-trinervitadiene-3alpha,5alpha,18-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe