CID 92800

9,10,12,13-tetrahydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H36O6
SMILES
CCCCCC(C(CC(C(CCCCCCCC(=O)O)O)O)O)O
InChI
InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)
InChIKey
VJOGZGLNDROOFS-UHFFFAOYSA-N
Compound name
9,10,12,13-tetrahydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

142
Patents

348.2512 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.25848 192.0
[M+Na]+ 371.24042 190.8
[M-H]- 347.24392 183.1
[M+NH4]+ 366.28502 190.2
[M+K]+ 387.21436 188.5
[M+H-H2O]+ 331.24846 185.7
[M+HCOO]- 393.24940 189.9
[M+CH3COO]- 407.26505 206.4
[M+Na-2H]- 369.22587 184.1
[M]+ 348.25065 192.9
[M]- 348.25175 192.9
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