CID 73242171

2-oxo-5,8,12-trihydroxy-dodecanoic acid

Structural Information

Molecular Formula
C12H22O6
SMILES
C(CCO)CC(CCC(CCC(=O)C(=O)O)O)O
InChI
InChI=1S/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)
InChIKey
OPPXDBWFRYVXHW-UHFFFAOYSA-N
Compound name
5,8,12-trihydroxy-2-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

262.14163 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14891 163.3
[M+Na]+ 285.13085 165.5
[M-H]- 261.13435 156.8
[M+NH4]+ 280.17545 176.5
[M+K]+ 301.10479 164.1
[M+H-H2O]+ 245.13889 157.7
[M+HCOO]- 307.13983 176.8
[M+CH3COO]- 321.15548 189.2
[M+Na-2H]- 283.11630 160.1
[M]+ 262.14108 163.8
[M]- 262.14218 163.8
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