CID 6439673

12-oxo-8,10-heptadecadienoic acid

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCCCC(=O)/C=C/C=C/CCCCCCC(=O)O
InChI
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,11,14H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)/b8-6+,14-11+
InChIKey
KQKLHUVQQRNYCV-SIGMCMEVSA-N
Compound name
(8E,10E)-12-oxoheptadeca-8,10-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

280.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 173.6
[M+Na]+ 303.19308 176.7
[M-H]- 279.19658 170.7
[M+NH4]+ 298.23768 188.8
[M+K]+ 319.16702 172.6
[M+H-H2O]+ 263.20112 167.4
[M+HCOO]- 325.20206 191.8
[M+CH3COO]- 339.21771 200.3
[M+Na-2H]- 301.17853 171.9
[M]+ 280.20331 177.2
[M]- 280.20441 177.2
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