CID 16727792

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

Structural Information

Molecular Formula
C17H24O5
SMILES
C[C@@H]1[C@@H]2[C@@H](O2)[C@@H](OO1)CC(=O)OC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C17H24O5/c1-8-15-17(20-15)13(22-21-8)7-14(18)19-16-11-3-9-2-10(5-11)6-12(16)4-9/h8-13,15-17H,2-7H2,1H3/t8-,9?,10?,11?,12?,13+,15-,16?,17+/m1/s1
InChIKey
VQVXZLNTFGVSBT-VVPIEHCPSA-N
Compound name
2-adamantyl 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

308.16238 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 162.2
[M+Na]+ 331.15160 165.0
[M-H]- 307.15510 163.1
[M+NH4]+ 326.19620 173.9
[M+K]+ 347.12554 165.1
[M+H-H2O]+ 291.15964 153.5
[M+HCOO]- 353.16058 160.8
[M+CH3COO]- 367.17623 169.2
[M+Na-2H]- 329.13705 170.0
[M]+ 308.16183 167.8
[M]- 308.16293 167.8
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.