CID 16727777

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

Structural Information

Molecular Formula
C18H25BrO4
SMILES
C[C@@H]1C=CC(OO1)CC(=O)OCC2[C@H]3C[C@@H]4C[C@H](C3)C([C@H]2C4)Br
InChI
InChI=1S/C18H25BrO4/c1-10-2-3-14(23-22-10)8-17(20)21-9-16-12-4-11-5-13(7-12)18(19)15(16)6-11/h2-3,10-16,18H,4-9H2,1H3/t10-,11-,12+,13-,14?,15+,16?,18?/m1/s1
InChIKey
NWWCRNFNEKNRSM-NXWKEHCDSA-N
Compound name
[(1S,3S,5R,7R)-4-bromo-2-adamantyl]methyl 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

384.09363 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10091 184.8
[M+Na]+ 407.08285 187.2
[M-H]- 383.08635 186.0
[M+NH4]+ 402.12745 202.1
[M+K]+ 423.05679 180.6
[M+H-H2O]+ 367.09089 183.1
[M+HCOO]- 429.09183 185.1
[M+CH3COO]- 443.10748 192.5
[M+Na-2H]- 405.06830 190.9
[M]+ 384.09308 203.9
[M]- 384.09418 203.9
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.