CID 53297388

Deoxynogalonate

Structural Information

Molecular Formula
C20H16O7
SMILES
CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O
InChI
InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)
InChIKey
YUGKGSBEHZYJDB-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9H-anthracen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09688 179.0
[M+Na]+ 391.07882 186.3
[M-H]- 367.08232 180.6
[M+NH4]+ 386.12342 191.1
[M+K]+ 407.05276 182.9
[M+H-H2O]+ 351.08686 172.5
[M+HCOO]- 413.08780 192.0
[M+CH3COO]- 427.10345 215.6
[M+Na-2H]- 389.06427 178.7
[M]+ 368.08905 181.2
[M]- 368.09015 181.2
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.