CID 20391236

Dihydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H36O4
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)(O)O
InChI
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20)
InChIKey
SXNBVULTHKFMNO-UHFFFAOYSA-N
Compound name
2,2-dihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5923
Patents

316.26135 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.26863 185.4
[M+Na]+ 339.25057 186.6
[M-H]- 315.25407 179.4
[M+NH4]+ 334.29517 197.8
[M+K]+ 355.22451 182.8
[M+H-H2O]+ 299.25861 179.4
[M+HCOO]- 361.25955 199.2
[M+CH3COO]- 375.27520 203.6
[M+Na-2H]- 337.23602 184.2
[M]+ 316.26080 189.4
[M]- 316.26190 189.4
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