CID 5282936

8,9,16-trihydroxy palmitic acid

Structural Information

Molecular Formula
C16H32O5
SMILES
C(CCCC(C(CCCCCCC(=O)O)O)O)CCCO
InChI
InChI=1S/C16H32O5/c17-13-9-5-1-2-6-10-14(18)15(19)11-7-3-4-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
InChIKey
QYFKWJDDTDCJRS-UHFFFAOYSA-N
Compound name
8,9,16-trihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

304.22498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23226 180.2
[M+Na]+ 327.21420 180.9
[M-H]- 303.21770 173.0
[M+NH4]+ 322.25880 192.0
[M+K]+ 343.18814 177.9
[M+H-H2O]+ 287.22224 174.0
[M+HCOO]- 349.22318 193.0
[M+CH3COO]- 363.23883 198.7
[M+Na-2H]- 325.19965 176.2
[M]+ 304.22443 182.1
[M]- 304.22553 182.1
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

patents stripe