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]+ 211.16927 154.1
[M+Na]+ 233.15121 158.2
[M-H]- 209.15471 152.2
[M+NH4]+ 228.19581 172.2
[M+K]+ 249.12515 156.3
[M+H-H2O]+ 193.15925 149.2
[M+HCOO]- 255.16019 171.3
[M+CH3COO]- 269.17584 189.0
[M+Na-2H]- 231.13666 152.0
[M]+ 210.16144 154.2
[M]- 210.16254 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.