CID 45359277

9,10,13-trihydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H36O5
SMILES
CCCCCC(CCC(C(CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)
InChIKey
CDWBHGXGXFTKRD-UHFFFAOYSA-N
Compound name
9,10,13-trihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

332.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.263576 189.5
[M+Na]+ 355.245518 189.1
[M-H]- 331.249024 182.0
[M+NH4]+ 350.290123 200.1
[M+K]+ 371.219458 186.3
[M+H-H2O]+ 315.253560 183.1
[M+HCOO]- 377.254501 200.6
[M+CH3COO]- 391.270151 205.5
[M+Na-2H]- 353.230966 183.2
[M]+ 332.25575142 191.5
[M]- 332.25684858 191.5
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