CID 171118740

(e)-7,9-diene-11-carbonyl stearic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCCCC(=O)/C=C/C=C/CCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h6,9,12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21)/b9-6+,15-12+
InChIKey
DTNGNOOCSCWFAY-LQAKELLUSA-N
Compound name
(7E,9E)-11-oxooctadeca-7,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 178.1
[M+Na]+ 317.20870 180.7
[M-H]- 293.21220 175.0
[M+NH4]+ 312.25330 192.7
[M+K]+ 333.18264 176.4
[M+H-H2O]+ 277.21674 171.7
[M+HCOO]- 339.21768 196.0
[M+CH3COO]- 353.23333 203.3
[M+Na-2H]- 315.19415 175.9
[M]+ 294.21893 182.1
[M]- 294.22003 182.1
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

No patent data available for this compound.