CID 145944438

Chebi:146216

Structural Information

Molecular Formula
C17H16O7
SMILES
CC(=O)CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1O)O)O)O)O
InChI
InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3
InChIKey
HHMCVNYEPCHWIX-UHFFFAOYSA-N
Compound name
2,3,6,8,9-pentahydroxy-3-(2-oxopropyl)-2,4-dihydroanthracen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09688 171.4
[M+Na]+ 355.07882 180.4
[M-H]- 331.08232 171.1
[M+NH4]+ 350.12342 186.4
[M+K]+ 371.05276 176.5
[M+H-H2O]+ 315.08686 166.6
[M+HCOO]- 377.08780 182.5
[M+CH3COO]- 391.10345 203.5
[M+Na-2H]- 353.06427 173.7
[M]+ 332.08905 171.4
[M]- 332.09015 171.4
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.