CID 18684078

Oleacein

Structural Information

Molecular Formula
C17H20O6
SMILES
C/C=C(\C=O)/C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+
InChIKey
XLPXUPOZUYGVPD-XNJYKOPJSA-N
Compound name
2-(3,4-dihydroxyphenyl)ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

62
References

150
Patents

320.12598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 173.4
[M+Na]+ 343.11520 178.4
[M-H]- 319.11870 173.7
[M+NH4]+ 338.15980 186.1
[M+K]+ 359.08914 175.5
[M+H-H2O]+ 303.12324 166.6
[M+HCOO]- 365.12418 191.4
[M+CH3COO]- 379.13983 203.1
[M+Na-2H]- 341.10065 171.7
[M]+ 320.12543 177.1
[M]- 320.12653 177.1
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

No patent data available for this compound.