CID 443821

Nogalonate(2-)

Structural Information

Molecular Formula
C20H14O8
SMILES
CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI
InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)
InChIKey
WTOVDVFGOSWBFR-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

382.06888 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07616 179.3
[M+Na]+ 405.05810 187.4
[M-H]- 381.06160 181.3
[M+NH4]+ 400.10270 190.9
[M+K]+ 421.03204 184.5
[M+H-H2O]+ 365.06614 172.9
[M+HCOO]- 427.06708 192.6
[M+CH3COO]- 441.08273 218.9
[M+Na-2H]- 403.04355 178.7
[M]+ 382.06833 182.7
[M]- 382.06943 182.7
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