CID 146170832

Chebi:149683

Structural Information

Molecular Formula
C18H16O9
SMILES
CC(=O)CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1(C(=O)O)O)O)O)O)O
InChI
InChI=1S/C18H16O9/c1-7(19)5-17(26)6-9-2-8-3-10(20)4-11(21)12(8)14(22)13(9)15(23)18(17,27)16(24)25/h2-4,20-22,26-27H,5-6H2,1H3,(H,24,25)
InChIKey
VCTAIMOLJVTPNG-UHFFFAOYSA-N
Compound name
2,3,6,8,9-pentahydroxy-1-oxo-3-(2-oxopropyl)-4H-anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.07944 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08672 179.4
[M+Na]+ 399.06866 187.9
[M-H]- 375.07216 177.6
[M+NH4]+ 394.11326 193.4
[M+K]+ 415.04260 185.3
[M+H-H2O]+ 359.07670 175.4
[M+HCOO]- 421.07764 187.9
[M+CH3COO]- 435.09329 209.8
[M+Na-2H]- 397.05411 181.8
[M]+ 376.07889 180.3
[M]- 376.07999 180.3
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.