CID 56842347

Oleuropein aglycone

Structural Information

Molecular Formula
C19H22O8
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1
InChIKey
BIWKXNFEOZXNLX-BBHIFXBUSA-N
Compound name
methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

358
Patents

378.13147 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13875 185.8
[M+Na]+ 401.12069 190.9
[M-H]- 377.12419 189.1
[M+NH4]+ 396.16529 194.4
[M+K]+ 417.09463 189.6
[M+H-H2O]+ 361.12873 178.1
[M+HCOO]- 423.12967 200.2
[M+CH3COO]- 437.14532 212.1
[M+Na-2H]- 399.10614 183.7
[M]+ 378.13092 189.0
[M]- 378.13202 189.0
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.