CID 21676382

Cinchonain id

Structural Information

Molecular Formula
C24H20O9
SMILES
C1[C@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
InChIKey
AKZBEMDOKOHIFM-IBUUURQNSA-N
Compound name
(4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

452.11072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11800 205.3
[M+Na]+ 475.09994 212.0
[M-H]- 451.10344 211.2
[M+NH4]+ 470.14454 209.2
[M+K]+ 491.07388 210.4
[M+H-H2O]+ 435.10798 195.7
[M+HCOO]- 497.10892 211.1
[M+CH3COO]- 511.12457 211.9
[M+Na-2H]- 473.08539 205.3
[M]+ 452.11017 204.4
[M]- 452.11127 204.4
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.