CID 24740398

Xylarinic acid a

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(C)CC(C)/C=C(\C)/C=C/C(=O)O
InChI
InChI=1S/C13H22O2/c1-5-10(2)8-12(4)9-11(3)6-7-13(14)15/h6-7,9-10,12H,5,8H2,1-4H3,(H,14,15)/b7-6+,11-9+
InChIKey
OILLDIIQDQVGSY-RXUIJTJXSA-N
Compound name
(2E,4E)-4,6,8-trimethyldeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

210.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 154.1
[M+Na]+ 233.151208 158.2
[M-H]- 209.154714 152.2
[M+NH4]+ 228.195813 172.2
[M+K]+ 249.125148 156.3
[M+H-H2O]+ 193.159250 149.2
[M+HCOO]- 255.160191 171.3
[M+CH3COO]- 269.175841 189.0
[M+Na-2H]- 231.136656 152.0
[M]+ 210.16144142 154.2
[M]- 210.16253858 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.