CID 438224

5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5h-anthracene-1,4-dione

Structural Information

Molecular Formula
C16H16O7
SMILES
CC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C=C(C3=O)OC)O)O)O
InChI
InChI=1S/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3
InChIKey
WWTHHBSODPGTAK-UHFFFAOYSA-N
Compound name
5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

320.0896 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 167.1
[M+Na]+ 343.07882 177.2
[M-H]- 319.08232 168.3
[M+NH4]+ 338.12342 183.7
[M+K]+ 359.05276 173.8
[M+H-H2O]+ 303.08686 162.3
[M+HCOO]- 365.08780 179.6
[M+CH3COO]- 379.10345 203.3
[M+Na-2H]- 341.06427 170.1
[M]+ 320.08905 168.1
[M]- 320.09015 168.1
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

patents stripe