CID 21580831

Chembl388358

Structural Information

Molecular Formula
C18H30O6
SMILES
CCC[C@H](C1=C[C@H](O[C@@H](C1=O)COC(=O)C(C)(C)C)OC(C)C)O
InChI
InChI=1S/C18H30O6/c1-7-8-13(19)12-9-15(23-11(2)3)24-14(16(12)20)10-22-17(21)18(4,5)6/h9,11,13-15,19H,7-8,10H2,1-6H3/t13-,14-,15+/m1/s1
InChIKey
JMRDPGIOVMXZAV-KFWWJZLASA-N
Compound name
[(2S,6R)-4-[(1R)-1-hydroxybutyl]-5-oxo-2-propan-2-yloxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.20422 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.211496 181.0
[M+Na]+ 365.193438 184.9
[M-H]- 341.196944 183.1
[M+NH4]+ 360.238043 192.8
[M+K]+ 381.167378 185.8
[M+H-H2O]+ 325.201480 175.1
[M+HCOO]- 387.202421 194.5
[M+CH3COO]- 401.218071 212.8
[M+Na-2H]- 363.178886 179.1
[M]+ 342.20367142 186.2
[M]- 342.20476858 186.2
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.