CID 44257102

9,10-dihydro-10-(4-hydroxyphenyl)-pyrano[2,3-h]epicatechin-8-one

Structural Information

Molecular Formula
C24H20O8
SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C24H20O8/c25-13-4-1-11(2-5-13)14-9-21(30)31-20-10-17(27)15-8-19(29)23(32-24(15)22(14)20)12-3-6-16(26)18(28)7-12/h1-7,10,14,19,23,25-29H,8-9H2/t14-,19+,23+/m0/s1
InChIKey
NHAIWTJLRMSZKP-LEDSTXDGSA-N
Compound name
(2R,3R,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1158 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12308 201.7
[M+Na]+ 459.10502 208.5
[M-H]- 435.10852 208.7
[M+NH4]+ 454.14962 206.9
[M+K]+ 475.07896 206.3
[M+H-H2O]+ 419.11306 192.1
[M+HCOO]- 481.11400 209.1
[M+CH3COO]- 495.12965 208.9
[M+Na-2H]- 457.09047 202.6
[M]+ 436.11525 200.5
[M]- 436.11635 200.5
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

No patent data available for this compound.