CID 6324923

Chrysophanein

Structural Information

Molecular Formula
C21H20O9
SMILES
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
InChI
InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
InChIKey
QKPDYSSHOSPOKH-JNHRPPPUSA-N
Compound name
8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

80
Patents

416.11072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.117996 193.1
[M+Na]+ 439.099938 200.6
[M-H]- 415.103444 196.4
[M+NH4]+ 434.144543 201.1
[M+K]+ 455.073878 198.4
[M+H-H2O]+ 399.107980 185.3
[M+HCOO]- 461.108921 201.4
[M+CH3COO]- 475.124571 222.4
[M+Na-2H]- 437.085386 192.7
[M]+ 416.11017142 194.1
[M]- 416.11126858 194.1
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.