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 166.9
[M+Na]+ 318.16756 174.0
[M-H]- 294.17106 171.8
[M+NH4]+ 313.21216 182.1
[M+K]+ 334.14150 172.0
[M+H-H2O]+ 278.17560 155.5
[M+HCOO]- 340.17654 178.4
[M+CH3COO]- 354.19219 209.8
[M+Na-2H]- 316.15301 170.0
[M]+ 295.17779 162.0
[M]- 295.17889 162.0
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