CID 512951

Chembl220588

Structural Information

Molecular Formula
C17H18O6
SMILES
CC(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)CC(C(C)(C)O)O
InChI
InChI=1S/C17H18O6/c1-9(18)23-16-12(8-13(19)17(2,3)22)14(20)10-6-4-5-7-11(10)15(16)21/h4-7,13,19,22H,8H2,1-3H3
InChIKey
FAPWNEDDKYIPJV-UHFFFAOYSA-N
Compound name
[3-(2,3-dihydroxy-3-methylbutyl)-1,4-dioxonaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.11035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 169.1
[M+Na]+ 341.09957 176.3
[M-H]- 317.10307 171.2
[M+NH4]+ 336.14417 183.4
[M+K]+ 357.07351 174.1
[M+H-H2O]+ 301.10761 163.6
[M+HCOO]- 363.10855 184.5
[M+CH3COO]- 377.12420 205.0
[M+Na-2H]- 339.08502 171.0
[M]+ 318.10980 172.0
[M]- 318.11090 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.