PubChemLite - Linearol (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)O)C

InChI

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

InChIKey

FOSUPIBQARPELG-FOYJWTFCSA-N

Compound name

[(1R,2S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

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	189.8
[M+Na]+	385.23492	194.3
[M-H]-	361.23842	190.4
[M+NH4]+	380.27952	211.9
[M+K]+	401.20886	188.8
[M+H-H2O]+	345.24296	185.0
[M+HCOO]-	407.24390	194.7
[M+CH3COO]-	421.25955	214.6
[M+Na-2H]-	383.22037	188.7
[M]+	362.24515	184.6
[M]-	362.24625	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

189.8

[M+Na]+

385.23492

194.3

[M-H]-

361.23842

190.4

[M+NH4]+

380.27952

211.9

[M+K]+

401.20886

188.8

[M+H-H2O]+

345.24296

185.0

[M+HCOO]-

407.24390

194.7

[M+CH3COO]-

421.25955

214.6

[M+Na-2H]-

383.22037

188.7

[M]+

362.24515

184.6

[M]-

362.24625

184.6

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

Linearol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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