PubChemLite - Isocupressic acid (C20H32O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C

InChI

InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1

InChIKey

DOYKMKZYLAAOGH-DOEMEAPXSA-N

Compound name

(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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	179.5
[M+Na]+	343.22436	182.8
[M-H]-	319.22786	179.4
[M+NH4]+	338.26896	197.5
[M+K]+	359.19830	178.3
[M+H-H2O]+	303.23240	175.3
[M+HCOO]-	365.23334	188.9
[M+CH3COO]-	379.24899	206.3
[M+Na-2H]-	341.20981	177.6
[M]+	320.23459	174.1
[M]-	320.23569	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

179.5

[M+Na]+

343.22436

182.8

[M-H]-

319.22786

179.4

[M+NH4]+

338.26896

197.5

[M+K]+

359.19830

178.3

[M+H-H2O]+

303.23240

175.3

[M+HCOO]-

365.23334

188.9

[M+CH3COO]-

379.24899

206.3

[M+Na-2H]-

341.20981

177.6

[M]+

320.23459

174.1

[M]-

320.23569

174.1

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

Isocupressic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe