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]+ 343.21150 181.0
[M+Na]+ 365.19344 184.9
[M-H]- 341.19694 183.1
[M+NH4]+ 360.23804 192.8
[M+K]+ 381.16738 185.8
[M+H-H2O]+ 325.20148 175.1
[M+HCOO]- 387.20242 194.5
[M+CH3COO]- 401.21807 212.8
[M+Na-2H]- 363.17889 179.1
[M]+ 342.20367 186.2
[M]- 342.20477 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.