PubChemLite - Piperitol (C20H20O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O

InChI

InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

InChIKey

VBIRCRCPHNUJAS-AFHBHXEDSA-N

Compound name

4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

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]+	357.13326	177.2
[M+Na]+	379.11520	184.8
[M-H]-	355.11870	190.7
[M+NH4]+	374.15980	191.3
[M+K]+	395.08914	185.7
[M+H-H2O]+	339.12324	175.0
[M+HCOO]-	401.12418	192.8
[M+CH3COO]-	415.13983	189.3
[M+Na-2H]-	377.10065	176.8
[M]+	356.12543	181.7
[M]-	356.12653	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13326

177.2

[M+Na]+

379.11520

184.8

[M-H]-

355.11870

190.7

[M+NH4]+

374.15980

191.3

[M+K]+

395.08914

185.7

[M+H-H2O]+

339.12324

175.0

[M+HCOO]-

401.12418

192.8

[M+CH3COO]-

415.13983

189.3

[M+Na-2H]-

377.10065

176.8

[M]+

356.12543

181.7

[M]-

356.12653

181.7

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

Piperitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe