CID 21676357

Catechin 3-o-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)

Structural Information

Molecular Formula
C22H20O9
SMILES
C1CC(=O)C(C=C1)(C(=O)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C22H20O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18,20,23-26,29H,1,3,10H2/t18-,20+,22?/m0/s1
InChIKey
GDLNMYMKZGPSKH-RUYIAYPLSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11072 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 196.4
[M+Na]+ 451.09994 201.9
[M-H]- 427.10344 201.4
[M+NH4]+ 446.14454 203.8
[M+K]+ 467.07388 200.3
[M+H-H2O]+ 411.10798 188.0
[M+HCOO]- 473.10892 205.3
[M+CH3COO]- 487.12457 218.9
[M+Na-2H]- 449.08539 197.0
[M]+ 428.11017 194.8
[M]- 428.11127 194.8
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.