CID 18684079

2-(3,4-dihydroxyphenylethyl)-6-epi-elenaiate

Structural Information

Molecular Formula
C19H22O8
SMILES
CC1C(C(C(=CO1)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O)C=O
InChI
InChI=1S/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3
InChIKey
DEBZOPZQKONWTK-UHFFFAOYSA-N
Compound name
methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

378.13147 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.138746 184.8
[M+Na]+ 401.120688 190.3
[M-H]- 377.124194 189.4
[M+NH4]+ 396.165293 194.0
[M+K]+ 417.094628 189.8
[M+H-H2O]+ 361.128730 176.9
[M+HCOO]- 423.129671 200.8
[M+CH3COO]- 437.145321 214.8
[M+Na-2H]- 399.106136 183.2
[M]+ 378.13092142 189.9
[M]- 378.13201858 189.9
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

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