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]+ 303.08632 162.9
[M+Na]+ 325.06826 170.1
[M-H]- 301.07176 164.9
[M+NH4]+ 320.11286 177.5
[M+K]+ 341.04220 167.4
[M+H-H2O]+ 285.07630 157.0
[M+HCOO]- 347.07724 179.4
[M+CH3COO]- 361.09289 202.5
[M+Na-2H]- 323.05371 163.0
[M]+ 302.07849 164.6
[M]- 302.07959 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