CID 6479924

(-)-7-methoxydodec-4(e)-enoic acid

Structural Information

Molecular Formula
C13H24O3
SMILES
CCCCC[C@@H](C/C=C/CCC(=O)O)OC
InChI
InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/b7-5+/t12-/m0/s1
InChIKey
KBMNVOKQUUZFOO-PZBABLGHSA-N
Compound name
(E,7S)-7-methoxydodec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

228.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 158.6
[M+Na]+ 251.16177 162.7
[M-H]- 227.16527 156.4
[M+NH4]+ 246.20637 176.1
[M+K]+ 267.13571 160.9
[M+H-H2O]+ 211.16981 153.0
[M+HCOO]- 273.17075 177.8
[M+CH3COO]- 287.18640 190.7
[M+Na-2H]- 249.14722 159.0
[M]+ 228.17200 162.3
[M]- 228.17310 162.3
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

patents stripe