CID 171119460

Catechin 3-eicosanoate

Structural Information

Molecular Formula
C35H52O7
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C35H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(40)41-33-25-28-30(38)23-27(36)24-32(28)42-35(33)26-20-21-29(37)31(39)22-26/h20-24,33,35-39H,2-19,25H2,1H3/t33-,35+/m0/s1
InChIKey
JXWUDTVQNAKDFQ-QWOOXDRHSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.3713 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.37858 251.8
[M+Na]+ 607.36052 250.6
[M-H]- 583.36402 251.5
[M+NH4]+ 602.40512 251.8
[M+K]+ 623.33446 245.4
[M+H-H2O]+ 567.36856 240.9
[M+HCOO]- 629.36950 258.7
[M+CH3COO]- 643.38515 254.8
[M+Na-2H]- 605.34597 244.3
[M]+ 584.37075 257.9
[M]- 584.37185 257.9
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.