CID 57468560

3,18-dihydroxystearate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

316.26135 Da
Monoisotopic Mass

5.3
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

literature stripe

Patent stripe

patents stripe