CID 24801247

Chembl4451056

Structural Information

Molecular Formula
C16H28O3
SMILES
CCCCC/C=C/C(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C16H28O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h9,12H,2-8,10-11,13-14H2,1H3,(H,18,19)/b12-9+
InChIKey
UNUKMHHAQBXDMO-FMIVXFBMSA-N
Compound name
(E)-9-oxohexadec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

268.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 170.6
[M+Na]+ 291.19308 173.7
[M-H]- 267.19658 167.8
[M+NH4]+ 286.23768 186.3
[M+K]+ 307.16702 170.5
[M+H-H2O]+ 251.20112 164.5
[M+HCOO]- 313.20206 188.9
[M+CH3COO]- 327.21771 198.9
[M+Na-2H]- 289.17853 169.4
[M]+ 268.20331 174.6
[M]- 268.20441 174.6
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