CID 438991

Nsc695598

Structural Information

Molecular Formula
C23H16O8
SMILES
CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O
InChI
InChI=1S/C23H16O8/c1-8-6-12(26)19-20(21(29)10-4-3-5-11(25)17(10)23(19)31)15(8)18-14(28)7-13(27)16(9(2)24)22(18)30/h3-7,25-28,30H,1-2H3
InChIKey
ANEQQIJCYHLALG-UHFFFAOYSA-N
Compound name
1-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0845 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09178 194.7
[M+Na]+ 443.07372 204.7
[M-H]- 419.07722 198.5
[M+NH4]+ 438.11832 204.0
[M+K]+ 459.04766 200.7
[M+H-H2O]+ 403.08176 187.1
[M+HCOO]- 465.08270 206.3
[M+CH3COO]- 479.09835 225.9
[M+Na-2H]- 441.05917 193.2
[M]+ 420.08395 197.3
[M]- 420.08505 197.3
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.