CID 21773182

7-methoxy-9-methylhexadecadienoic acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCCCC/C(=C/C(C/C=C/CCC(=O)O)OC)/C
InChI
InChI=1S/C18H32O3/c1-4-5-6-7-9-12-16(2)15-17(21-3)13-10-8-11-14-18(19)20/h8,10,15,17H,4-7,9,11-14H2,1-3H3,(H,19,20)/b10-8+,16-15+
InChIKey
RDADKZPYWXITRK-ZNNSQMGQSA-N
Compound name
(4E,8E)-7-methoxy-9-methylhexadeca-4,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.23514 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 180.2
[M+Na]+ 319.22436 182.4
[M-H]- 295.22786 177.2
[M+NH4]+ 314.26896 194.8
[M+K]+ 335.19830 179.1
[M+H-H2O]+ 279.23240 173.9
[M+HCOO]- 341.23334 196.9
[M+CH3COO]- 355.24899 205.0
[M+Na-2H]- 317.20981 176.7
[M]+ 296.23459 184.3
[M]- 296.23569 184.3
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

No patent data available for this compound.