CID 3010947

Tert-butyl 6-(benzyloxymethyl)-3-hydroxy-4-oxo-pyran-2-carboxylate

Structural Information

Molecular Formula
C18H20O6
SMILES
CC(C)(C)OC(=O)C1=C(C(=O)C=C(O1)COCC2=CC=CC=C2)O
InChI
InChI=1S/C18H20O6/c1-18(2,3)24-17(21)16-15(20)14(19)9-13(23-16)11-22-10-12-7-5-4-6-8-12/h4-9,20H,10-11H2,1-3H3
InChIKey
LUSWYQMUEIJCPQ-UHFFFAOYSA-N
Compound name
tert-butyl 3-hydroxy-4-oxo-6-(phenylmethoxymethyl)pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 175.0
[M+Na]+ 355.11520 182.5
[M-H]- 331.11870 181.6
[M+NH4]+ 350.15980 187.0
[M+K]+ 371.08914 181.6
[M+H-H2O]+ 315.12324 167.4
[M+HCOO]- 377.12418 194.7
[M+CH3COO]- 391.13983 206.2
[M+Na-2H]- 353.10065 179.3
[M]+ 332.12543 181.5
[M]- 332.12653 181.5
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.