CID 25245555

4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate

Structural Information

Molecular Formula
C16H14O6
SMILES
CC(=O)C1=C(CC2=C(C1=O)C(=CC=C2)O)CC(=O)CC(=O)O
InChI
InChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21)
InChIKey
PBONQNRANFYEQU-UHFFFAOYSA-N
Compound name
4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

7
Patents

302.07904 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.086316 162.9
[M+Na]+ 325.068258 170.1
[M-H]- 301.071764 164.9
[M+NH4]+ 320.112863 177.5
[M+K]+ 341.042198 167.4
[M+H-H2O]+ 285.076300 157.0
[M+HCOO]- 347.077241 179.4
[M+CH3COO]- 361.092891 202.5
[M+Na-2H]- 323.053706 163.0
[M]+ 302.07849142 164.6
[M]- 302.07958858 164.6
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

patents stripe