PubChemLite - (1r,4ar,5s)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@](C1CCC(=C)[C@@H]2CCC(C)(C=C)O)(C)C(=O)O

InChI

InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16?,18?,19+,20+/m0/s1

InChIKey

LMODNMXJBXUOQF-NFSBWDCGSA-N

Compound name

(1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-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	178.5
[M+Na]+	343.22436	182.3
[M-H]-	319.22786	178.5
[M+NH4]+	338.26896	196.6
[M+K]+	359.19830	177.9
[M+H-H2O]+	303.23240	174.8
[M+HCOO]-	365.23334	187.3
[M+CH3COO]-	379.24899	206.5
[M+Na-2H]-	341.20981	179.0
[M]+	320.23459	173.4
[M]-	320.23569	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

178.5

[M+Na]+

343.22436

182.3

[M-H]-

319.22786

178.5

[M+NH4]+

338.26896

196.6

[M+K]+

359.19830

177.9

[M+H-H2O]+

303.23240

174.8

[M+HCOO]-

365.23334

187.3

[M+CH3COO]-

379.24899

206.5

[M+Na-2H]-

341.20981

179.0

[M]+

320.23459

173.4

[M]-

320.23569

173.4

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

(1r,4ar,5s)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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