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]+ 279.231856 175.4
[M+Na]+ 301.213798 178.3
[M-H]- 277.217304 172.5
[M+NH4]+ 296.258403 190.9
[M+K]+ 317.187738 173.4
[M+H-H2O]+ 261.221840 169.4
[M+HCOO]- 323.222781 193.1
[M+CH3COO]- 337.238431 200.7
[M+Na-2H]- 299.199246 173.2
[M]+ 278.22403142 177.9
[M]- 278.22512858 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