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

5
Patents

304.0947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 165.2
[M+Na]+ 327.08392 171.6
[M-H]- 303.08742 165.7
[M+NH4]+ 322.12852 179.0
[M+K]+ 343.05786 168.7
[M+H-H2O]+ 287.09196 159.4
[M+HCOO]- 349.09290 179.9
[M+CH3COO]- 363.10855 201.0
[M+Na-2H]- 325.06937 164.6
[M]+ 304.09415 165.7
[M]- 304.09525 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