CID 44249256

1,1-dimethylethyl (7r,9r)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]decane-7-acetate

Structural Information

Molecular Formula
C16H25NO4
SMILES
CC(C)(C)OC(=O)C[C@H]1C[C@H](OC2(O1)CCCC2)CC#N
InChI
InChI=1S/C16H25NO4/c1-15(2,3)21-14(18)11-13-10-12(6-9-17)19-16(20-13)7-4-5-8-16/h12-13H,4-8,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKey
JAWWSVNBVLYZPU-CHWSQXEVSA-N
Compound name
tert-butyl 2-[(7R,9R)-7-(cyanomethyl)-6,10-dioxaspiro[4.5]decan-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.17834 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18562 168.2
[M+Na]+ 318.16756 175.5
[M+NH4]+ 313.21216 172.4
[M+K]+ 334.14150 168.7
[M-H]- 294.17106 163.4
[M+Na-2H]- 316.15301 168.1
[M]+ 295.17779 167.0
[M]- 295.17889 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe