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

9
Patents

331.17834 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 181.5
[M+Na]+ 354.16756 188.3
[M-H]- 330.17106 189.0
[M+NH4]+ 349.21216 193.2
[M+K]+ 370.14150 185.7
[M+H-H2O]+ 314.17560 175.2
[M+HCOO]- 376.17654 198.4
[M+CH3COO]- 390.19219 207.8
[M+Na-2H]- 352.15301 182.6
[M]+ 331.17779 185.7
[M]- 331.17889 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