CID 5282938

9,10,18-trihydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H36O5
SMILES
C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
InChIKey
OISFHODBOQNZAG-UHFFFAOYSA-N
Compound name
9,10,18-trihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

334
Patents

332.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.26358 189.0
[M+Na]+ 355.24552 188.8
[M-H]- 331.24902 181.3
[M+NH4]+ 350.29012 199.6
[M+K]+ 371.21946 185.4
[M+H-H2O]+ 315.25356 182.4
[M+HCOO]- 377.25450 201.1
[M+CH3COO]- 391.27015 204.6
[M+Na-2H]- 353.23097 183.9
[M]+ 332.25575 191.7
[M]- 332.25685 191.7
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