PubChemLite - 17-acetoxy-16.beta.-ent-kauran-19-oic acid (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1CC23CCC4[C@](C2CC[C@H]1C3)(CCC[C@@]4(C)C(=O)O)C

InChI

InChI=1S/C22H34O4/c1-14(23)26-13-16-12-22-10-7-17-20(2,18(22)6-5-15(16)11-22)8-4-9-21(17,3)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17?,18?,20+,21+,22?/m0/s1

InChIKey

DPBCVQQQIVNUMJ-CIMLTQBPSA-N

Compound name

(5R,9S,13S,14R)-14-(acetyloxymethyl)-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]+	363.25298	191.3
[M+Na]+	385.23492	194.1
[M-H]-	361.23842	192.5
[M+NH4]+	380.27952	213.4
[M+K]+	401.20886	189.8
[M+H-H2O]+	345.24296	185.7
[M+HCOO]-	407.24390	196.8
[M+CH3COO]-	421.25955	215.1
[M+Na-2H]-	383.22037	190.3
[M]+	362.24515	186.3
[M]-	362.24625	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

191.3

[M+Na]+

385.23492

194.1

[M-H]-

361.23842

192.5

[M+NH4]+

380.27952

213.4

[M+K]+

401.20886

189.8

[M+H-H2O]+

345.24296

185.7

[M+HCOO]-

407.24390

196.8

[M+CH3COO]-

421.25955

215.1

[M+Na-2H]-

383.22037

190.3

[M]+

362.24515

186.3

[M]-

362.24625

186.3

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

17-acetoxy-16.beta.-ent-kauran-19-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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