CID 12363949

Linusic acid

Structural Information

Molecular Formula
C18H36O8
SMILES
CCC(C(CC(C(CC(C(CCCCCCCC(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H36O8/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17,19-24H,2-11H2,1H3,(H,25,26)
InChIKey
HCPSZQRUACPWRI-UHFFFAOYSA-N
Compound name
9,10,12,13,15,16-hexahydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

380.24103 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24831 195.9
[M+Na]+ 403.23025 198.3
[M-H]- 379.23375 193.9
[M+NH4]+ 398.27485 194.0
[M+K]+ 419.20419 192.2
[M+H-H2O]+ 363.23829 189.7
[M+HCOO]- 425.23923 185.7
[M+CH3COO]- 439.25488 208.8
[M+Na-2H]- 401.21570 184.9
[M]+ 380.24048 190.8
[M]- 380.24158 190.8
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