CID 14077419

8-hydroxy-3-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Structural Information

Molecular Formula
C21H20O9
SMILES
CC1=CC2=C(C(=C1)OC3C(C(C(C(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
InChIKey
QKPDYSSHOSPOKH-UHFFFAOYSA-N
Compound name
8-hydroxy-3-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

416.11072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 193.1
[M+Na]+ 439.09994 200.6
[M-H]- 415.10344 196.4
[M+NH4]+ 434.14454 201.1
[M+K]+ 455.07388 198.4
[M+H-H2O]+ 399.10798 185.3
[M+HCOO]- 461.10892 201.4
[M+CH3COO]- 475.12457 222.4
[M+Na-2H]- 437.08539 192.7
[M]+ 416.11017 194.1
[M]- 416.11127 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

patents stripe