CID 13864080

Cbgm

Structural Information

Molecular Formula

C₂₂H₃₄O₂

SMILES

CCCCCC1=CC(=C(C(=C1)OC)C/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C22H34O2/c1-6-7-8-12-19-15-21(23)20(22(16-19)24-5)14-13-18(4)11-9-10-17(2)3/h10,13,15-16,23H,6-9,11-12,14H2,1-5H3/b18-13+

InChIKey

KASVLYINZPAMNS-QGOAFFKASA-N

Compound name

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 104
Patents: 330.2559 Da
Monoisotopic Mass: 7.7
XlogP (predicted)

Profile

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]+	331.263176	186.6
[M+Na]+	353.245118	191.0
[M-H]-	329.248624	187.7
[M+NH4]+	348.289723	200.6
[M+K]+	369.219058	186.0
[M+H-H2O]+	313.253160	179.7
[M+HCOO]-	375.254101	204.1
[M+CH3COO]-	389.269751	214.0
[M+Na-2H]-	351.230566	182.8
[M]+	330.25535142	190.6
[M]-	330.25644858	190.6

Literature stripe

literature stripe

Patent stripe

patents stripe