CID 19039203

13,14-dihydroxy-octadecanoic acid

Structural Information

Molecular Formula
C18H36O4
SMILES
CCCCC(C(CCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H36O4/c1-2-3-13-16(19)17(20)14-11-9-7-5-4-6-8-10-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
InChIKey
SXFPGQOZGWIINB-UHFFFAOYSA-N
Compound name
13,14-dihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

316.26135 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.26863 186.6
[M+Na]+ 339.25057 187.0
[M-H]- 315.25407 180.4
[M+NH4]+ 334.29517 198.8
[M+K]+ 355.22451 183.8
[M+H-H2O]+ 299.25861 180.1
[M+HCOO]- 361.25955 200.0
[M+CH3COO]- 375.27520 204.9
[M+Na-2H]- 337.23602 181.9
[M]+ 316.26080 189.8
[M]- 316.26190 189.8
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