CID 165790140

Rac-(1r,2r,5r)-6-[(tert-butoxy)carbonyl]-6-azabicyclo[3.1.1]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]([C@@H]1C2)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-8(10(14)15)9(13)6-7/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
InChIKey
SIKRPWGFFYJACS-CIUDSAMLSA-N
Compound name
(1S,2S,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 168.5
[M+Na]+ 264.12063 171.4
[M-H]- 240.12413 164.3
[M+NH4]+ 259.16523 181.7
[M+K]+ 280.09457 174.2
[M+H-H2O]+ 224.12867 159.4
[M+HCOO]- 286.12961 175.5
[M+CH3COO]- 300.14526 197.6
[M+Na-2H]- 262.10608 173.9
[M]+ 241.13086 180.4
[M]- 241.13196 180.4
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.