CID 90659127

4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-oxobutanoic acid

Structural Information

Molecular Formula
C20H16O8
SMILES
CC(=O)C1=C(C=C2C=C3C=C(C=C(C3=C(C2=C1O)O)O)O)CC(=O)CC(=O)O
InChI
InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-3,5-6,22,24,27-28H,4,7H2,1H3,(H,25,26)
InChIKey
DLTRPMJPASSXOO-UHFFFAOYSA-N
Compound name
4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

384.0845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09178 182.8
[M+Na]+ 407.07372 191.2
[M-H]- 383.07722 182.8
[M+NH4]+ 402.11832 193.2
[M+K]+ 423.04766 188.0
[M+H-H2O]+ 367.08176 176.4
[M+HCOO]- 429.08270 195.5
[M+CH3COO]- 443.09835 215.6
[M+Na-2H]- 405.05917 182.7
[M]+ 384.08395 186.8
[M]- 384.08505 186.8
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.