CID 5312916

10-oxononadecanoic acid

Structural Information

Molecular Formula
C19H36O3
SMILES
CCCCCCCCCC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22)
InChIKey
PEBIXVCZWGYSTN-UHFFFAOYSA-N
Compound name
10-oxononadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

312.26645 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.27373 185.6
[M+Na]+ 335.25567 187.1
[M-H]- 311.25917 182.2
[M+NH4]+ 330.30027 199.5
[M+K]+ 351.22961 183.7
[M+H-H2O]+ 295.26371 178.8
[M+HCOO]- 357.26465 202.7
[M+CH3COO]- 371.28030 209.3
[M+Na-2H]- 333.24112 182.8
[M]+ 312.26590 191.6
[M]- 312.26700 191.6
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