CID 137964640

1-tert-butyl 1'-ethyl 4'-(aminomethyl)-3'-oxaspiro[azetidine-3,2'-bicyclo[2.1.1]hexane]-1,1'-dicarboxylate

Structural Information

Molecular Formula
C16H26N2O5
SMILES
CCOC(=O)C12CC(C1)(OC23CN(C3)C(=O)OC(C)(C)C)CN
InChI
InChI=1S/C16H26N2O5/c1-5-21-11(19)15-6-14(7-15,8-17)23-16(15)9-18(10-16)12(20)22-13(2,3)4/h5-10,17H2,1-4H3
InChIKey
LOXNCVGIHJAILY-UHFFFAOYSA-N
Compound name
1-O'-tert-butyl 4-O-ethyl 1-(aminomethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-azetidine]-1',4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.18417 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19145 193.0
[M+Na]+ 349.17339 193.9
[M-H]- 325.17689 195.2
[M+NH4]+ 344.21799 202.5
[M+K]+ 365.14733 199.2
[M+H-H2O]+ 309.18143 183.6
[M+HCOO]- 371.18237 201.6
[M+CH3COO]- 385.19802 218.1
[M+Na-2H]- 347.15884 196.0
[M]+ 326.18362 215.3
[M]- 326.18472 215.3
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

No patent data available for this compound.