CID 25245283

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

Structural Information

Molecular Formula
C16H16O6
SMILES
CC(=O)C1=C(CC2=C(C1=O)C(=CC=C2)O)C[C@@H](CC(=O)O)O
InChI
InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/t11-/m0/s1
InChIKey
XORAIIJQEIRUFP-NSHDSACASA-N
Compound name
(3S)-4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

304.0947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.101976 165.2
[M+Na]+ 327.083918 171.6
[M-H]- 303.087424 165.7
[M+NH4]+ 322.128523 179.0
[M+K]+ 343.057858 168.7
[M+H-H2O]+ 287.091960 159.4
[M+HCOO]- 349.092901 179.9
[M+CH3COO]- 363.108551 201.0
[M+Na-2H]- 325.069366 164.6
[M]+ 304.09415142 165.7
[M]- 304.09524858 165.7
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