PubChemLite - Fusicocca-1,10(14)-diene-3,8beta,16-triol (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]\2CCC(/C2=C/[C@]3(CCC(=C3CC1O)C(C)C)C)(CO)O

InChI

InChI=1S/C20H32O3/c1-12(2)14-5-7-19(4)10-17-15(6-8-20(17,23)11-21)13(3)18(22)9-16(14)19/h10,12-13,15,18,21-23H,5-9,11H2,1-4H3/b17-10+/t13-,15+,18?,19-,20?/m1/s1

InChIKey

QKFLTDNSUPOLAW-OFCQYXFWSA-N

Compound name

(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-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	195.7
[M+Na]+	343.22436	200.3
[M-H]-	319.22786	196.4
[M+NH4]+	338.26896	205.5
[M+K]+	359.19830	198.4
[M+H-H2O]+	303.23240	192.7
[M+HCOO]-	365.23334	200.2
[M+CH3COO]-	379.24899	231.6
[M+Na-2H]-	341.20981	189.8
[M]+	320.23459	194.1
[M]-	320.23569	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

195.7

[M+Na]+

343.22436

200.3

[M-H]-

319.22786

196.4

[M+NH4]+

338.26896

205.5

[M+K]+

359.19830

198.4

[M+H-H2O]+

303.23240

192.7

[M+HCOO]-

365.23334

200.2

[M+CH3COO]-

379.24899

231.6

[M+Na-2H]-

341.20981

189.8

[M]+

320.23459

194.1

[M]-

320.23569

194.1

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

Fusicocca-1,10(14)-diene-3,8beta,16-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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