CID 125639

3,12-dihydroxyhexadecanoic acid

Structural Information

Molecular Formula
C16H32O4
SMILES
CCCCC(CCCCCCCCC(CC(=O)O)O)O
InChI
InChI=1S/C16H32O4/c1-2-3-10-14(17)11-8-6-4-5-7-9-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)
InChIKey
FEIUPFRYFFTGFY-UHFFFAOYSA-N
Compound name
3,12-dihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

288.23007 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.23735 177.7
[M+Na]+ 311.21929 178.9
[M-H]- 287.22279 171.9
[M+NH4]+ 306.26389 191.0
[M+K]+ 327.19323 176.2
[M+H-H2O]+ 271.22733 171.6
[M+HCOO]- 333.22827 191.8
[M+CH3COO]- 347.24392 199.0
[M+Na-2H]- 309.20474 174.1
[M]+ 288.22952 180.1
[M]- 288.23062 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.