CID 9930620

Aklanonate

Structural Information

Molecular Formula
C21H16O8
SMILES
CCC(=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/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)
InChIKey
OSKHFTHBEFJNCM-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

396.0845 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09178 186.8
[M+Na]+ 419.07372 197.4
[M+NH4]+ 414.11832 190.1
[M+K]+ 435.04766 194.5
[M-H]- 395.07722 185.0
[M+Na-2H]- 417.05917 186.3
[M]+ 396.08395 187.3
[M]- 396.08505 187.3
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