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]+ 289.237346 177.7
[M+Na]+ 311.219288 178.9
[M-H]- 287.222794 171.9
[M+NH4]+ 306.263893 191.0
[M+K]+ 327.193228 176.2
[M+H-H2O]+ 271.227330 171.6
[M+HCOO]- 333.228271 191.8
[M+CH3COO]- 347.243921 199.0
[M+Na-2H]- 309.204736 174.1
[M]+ 288.22952142 180.1
[M]- 288.23061858 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

literature stripe

Patent stripe

patents stripe