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
2
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]+ 296.185616 166.9
[M+Na]+ 318.167558 174.0
[M-H]- 294.171064 171.8
[M+NH4]+ 313.212163 182.1
[M+K]+ 334.141498 172.0
[M+H-H2O]+ 278.175600 155.5
[M+HCOO]- 340.176541 178.4
[M+CH3COO]- 354.192191 209.8
[M+Na-2H]- 316.153006 170.0
[M]+ 295.17779142 162.0
[M]- 295.17888858 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