CID 16727776

2-adamantylmethyl 2-[(6r)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]acetate

Structural Information

Molecular Formula
C18H26O4
SMILES
C[C@@H]1C=CC(OO1)CC(=O)OCC2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C18H26O4/c1-11-2-3-16(22-21-11)9-18(19)20-10-17-14-5-12-4-13(7-14)8-15(17)6-12/h2-3,11-17H,4-10H2,1H3/t11-,12?,13?,14?,15?,16?,17?/m1/s1
InChIKey
GZIOJBYJVJCXSX-CFHKAGRDSA-N
Compound name
2-adamantylmethyl 2-[(6R)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1831 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 167.4
[M+Na]+ 329.17232 166.7
[M-H]- 305.17582 166.0
[M+NH4]+ 324.21692 184.2
[M+K]+ 345.14626 166.7
[M+H-H2O]+ 289.18036 159.4
[M+HCOO]- 351.18130 169.3
[M+CH3COO]- 365.19695 174.1
[M+Na-2H]- 327.15777 174.4
[M]+ 306.18255 169.0
[M]- 306.18365 169.0
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.