PubChemLite - Hydroxymethyl(dimethyl)[?]carboxylic acid (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@](C1CC[C@]34C2CC[C@H](C3)[C@H](C4)CO)(C)C(=O)O

InChI

InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13-,14-,15?,16?,18-,19-,20+/m1/s1

InChIKey

HHAMKMUMKLXDFQ-BBFWERPESA-N

Compound name

(1S,5R,9S,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-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	181.9
[M+Na]+	343.22436	185.4
[M-H]-	319.22786	182.3
[M+NH4]+	338.26896	205.3
[M+K]+	359.19830	179.9
[M+H-H2O]+	303.23240	176.4
[M+HCOO]-	365.23334	187.3
[M+CH3COO]-	379.24899	189.3
[M+Na-2H]-	341.20981	182.1
[M]+	320.23459	174.4
[M]-	320.23569	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

181.9

[M+Na]+

343.22436

185.4

[M-H]-

319.22786

182.3

[M+NH4]+

338.26896

205.3

[M+K]+

359.19830

179.9

[M+H-H2O]+

303.23240

176.4

[M+HCOO]-

365.23334

187.3

[M+CH3COO]-

379.24899

189.3

[M+Na-2H]-

341.20981

182.1

[M]+

320.23459

174.4

[M]-

320.23569

174.4

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

Hydroxymethyl(dimethyl)[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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