CID 5312305

16-methyl-6z,9z,12z-heptadecatrienoic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
CC(C)CC/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/b5-3-,8-6-,11-9-
InChIKey
KGQONBKICZUGHP-LJFLDRDWSA-N
Compound name
(6Z,9Z,12Z)-16-methylheptadeca-6,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

278.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 175.4
[M+Na]+ 301.21380 178.3
[M-H]- 277.21730 172.5
[M+NH4]+ 296.25840 190.9
[M+K]+ 317.18774 173.4
[M+H-H2O]+ 261.22184 169.4
[M+HCOO]- 323.22278 193.1
[M+CH3COO]- 337.23843 200.7
[M+Na-2H]- 299.19925 173.2
[M]+ 278.22403 177.9
[M]- 278.22513 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe