CID 16727794

[(1s,3s,5r,7r)-4-bromo-2-adamantyl]methyl 2-[(1s,2r,5s,6r)-2-methyl-3,4,7-trioxabicyclo[4.1.0]heptan-5-yl]acetate

Structural Information

Molecular Formula
C18H25BrO5
SMILES
C[C@@H]1[C@@H]2[C@@H](O2)[C@@H](OO1)CC(=O)OCC3[C@H]4C[C@@H]5C[C@H](C4)C([C@H]3C5)Br
InChI
InChI=1S/C18H25BrO5/c1-8-17-18(22-17)14(24-23-8)6-15(20)21-7-13-10-2-9-3-11(5-10)16(19)12(13)4-9/h8-14,16-18H,2-7H2,1H3/t8-,9-,10+,11-,12+,13?,14+,16?,17-,18+/m1/s1
InChIKey
XXYHUMJZNNMIEL-ZOANQSKUSA-N
Compound name
[(1S,3S,5R,7R)-4-bromo-2-adamantyl]methyl 2-[(1R,2S,5R,6S)-5-methyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.08853 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09581 184.1
[M+Na]+ 423.07775 189.3
[M-H]- 399.08125 187.1
[M+NH4]+ 418.12235 196.0
[M+K]+ 439.05169 182.9
[M+H-H2O]+ 383.08579 181.2
[M+HCOO]- 445.08673 181.1
[M+CH3COO]- 459.10238 191.5
[M+Na-2H]- 421.06320 190.4
[M]+ 400.08798 206.1
[M]- 400.08908 206.1
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.