CID 58271398

12,18-dihydroxyoctadecanoate

Structural Information

Molecular Formula
C18H36O4
SMILES
C(CCCCCC(=O)O)CCCCC(CCCCCCO)O
InChI
InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)
InChIKey
ILQLNMYYQUJEBU-UHFFFAOYSA-N
Compound name
12,18-dihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.26135 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.26863 185.9
[M+Na]+ 339.25057 186.5
[M-H]- 315.25407 179.7
[M+NH4]+ 334.29517 198.1
[M+K]+ 355.22451 182.8
[M+H-H2O]+ 299.25861 179.3
[M+HCOO]- 361.25955 200.3
[M+CH3COO]- 375.27520 204.1
[M+Na-2H]- 337.23602 182.5
[M]+ 316.26080 189.7
[M]- 316.26190 189.7
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