CID 165466019

3-[(tert-butoxy)carbonyl]-5-methoxy-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)N1CC2(CC(C2)(C1)OC)C(=O)O
InChI
InChI=1S/C13H21NO5/c1-11(2,3)19-10(17)14-7-12(9(15)16)5-13(6-12,8-14)18-4/h5-8H2,1-4H3,(H,15,16)
InChIKey
PUXGBNHXKYRUBY-UHFFFAOYSA-N
Compound name
5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.149246 179.8
[M+Na]+ 294.131188 183.4
[M-H]- 270.134694 175.7
[M+NH4]+ 289.175793 195.4
[M+K]+ 310.105128 186.3
[M+H-H2O]+ 254.139230 171.9
[M+HCOO]- 316.140171 186.4
[M+CH3COO]- 330.155821 200.6
[M+Na-2H]- 292.116636 187.7
[M]+ 271.14142142 193.9
[M]- 271.14251858 193.9
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.