CID 54681653

Nsc666102

Structural Information

Molecular Formula
C17H20O6
SMILES
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC(C(C)(C)O)OC(=O)C
InChI
InChI=1S/C17H20O6/c1-9-6-5-7-12-14(9)15(19)11(16(20)23-12)8-13(17(3,4)21)22-10(2)18/h5-7,13,19,21H,8H2,1-4H3
InChIKey
OQCKBRDJMIBKJT-UHFFFAOYSA-N
Compound name
[3-hydroxy-1-(4-hydroxy-5-methyl-2-oxochromen-3-yl)-3-methylbutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12598 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 171.0
[M+Na]+ 343.11520 179.0
[M-H]- 319.11870 174.1
[M+NH4]+ 338.15980 184.2
[M+K]+ 359.08914 178.1
[M+H-H2O]+ 303.12324 165.0
[M+HCOO]- 365.12418 186.7
[M+CH3COO]- 379.13983 205.7
[M+Na-2H]- 341.10065 174.4
[M]+ 320.12543 176.6
[M]- 320.12653 176.6
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

No patent data available for this compound.