CID 44257109

Catechin 3-o-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)

Structural Information

Molecular Formula
C22H22O9
SMILES
C1CC(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)O
InChI
InChI=1S/C22H22O9/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/h2,4-9,18-20,23-27,29H,1,3,10H2/t18-,19?,20+,22?/m0/s1
InChIKey
HJZDCSVJQHSHLC-SFHMGJLPSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1,6-dihydroxycyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12637 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13365 197.8
[M+Na]+ 453.11559 202.6
[M-H]- 429.11909 201.4
[M+NH4]+ 448.16019 204.5
[M+K]+ 469.08953 200.9
[M+H-H2O]+ 413.12363 189.6
[M+HCOO]- 475.12457 205.0
[M+CH3COO]- 489.14022 217.7
[M+Na-2H]- 451.10104 197.9
[M]+ 430.12582 195.3
[M]- 430.12692 195.3
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.