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]+ 369.096876 179.0
[M+Na]+ 391.078818 186.3
[M-H]- 367.082324 180.6
[M+NH4]+ 386.123423 191.1
[M+K]+ 407.052758 182.9
[M+H-H2O]+ 351.086860 172.5
[M+HCOO]- 413.087801 192.0
[M+CH3COO]- 427.103451 215.6
[M+Na-2H]- 389.064266 178.7
[M]+ 368.08905142 181.2
[M]- 368.09014858 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.