CID 177788568

2-[(tert-butoxy)carbonyl]-1-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)N1CC2(CCC1(C2)CO)C(=O)O
InChI
InChI=1S/C13H21NO5/c1-11(2,3)19-10(18)14-7-12(9(16)17)4-5-13(14,6-12)8-15/h15H,4-8H2,1-3H3,(H,16,17)
InChIKey
QHIVKJKUGODAAD-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.149246 164.6
[M+Na]+ 294.131188 170.9
[M-H]- 270.134694 163.4
[M+NH4]+ 289.175793 187.3
[M+K]+ 310.105128 169.7
[M+H-H2O]+ 254.139230 162.5
[M+HCOO]- 316.140171 177.9
[M+CH3COO]- 330.155821 190.1
[M+Na-2H]- 292.116636 167.7
[M]+ 271.14142142 165.8
[M]- 271.14251858 165.8
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.