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

156
Patents

320.12598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.133256 173.4
[M+Na]+ 343.115198 178.4
[M-H]- 319.118704 173.7
[M+NH4]+ 338.159803 186.1
[M+K]+ 359.089138 175.5
[M+H-H2O]+ 303.123240 166.6
[M+HCOO]- 365.124181 191.4
[M+CH3COO]- 379.139831 203.1
[M+Na-2H]- 341.100646 171.7
[M]+ 320.12543142 177.1
[M]- 320.12652858 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

literature stripe

Patent stripe

patents stripe