CID 25324051

6-benzyl 5-tert-butyl (6s)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

Structural Information

Molecular Formula
C19H25NO4
SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-19(9-10-19)11-15(20)16(21)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKey
KZZMJOKJLCEOBW-HNNXBMFYSA-N
Compound name
6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

331.17834 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.185616 181.5
[M+Na]+ 354.167558 188.3
[M-H]- 330.171064 189.0
[M+NH4]+ 349.212163 193.2
[M+K]+ 370.141498 185.7
[M+H-H2O]+ 314.175600 175.2
[M+HCOO]- 376.176541 198.4
[M+CH3COO]- 390.192191 207.8
[M+Na-2H]- 352.153006 182.6
[M]+ 331.17779142 185.7
[M]- 331.17888858 185.7
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