CID 155973406

Rac-(1r,5r,6r)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[4.1.0]heptane-5-carboxylic acid

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@H]2[C@@H]1C2)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-5-4-7(10(14)15)8-6-9(8)13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
InChIKey
FAHIMIGUGVUDBG-CIUDSAMLSA-N
Compound name
(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 158.3
[M+Na]+ 264.12063 166.3
[M-H]- 240.12413 160.6
[M+NH4]+ 259.16523 170.6
[M+K]+ 280.09457 163.4
[M+H-H2O]+ 224.12867 152.8
[M+HCOO]- 286.12961 172.4
[M+CH3COO]- 300.14526 193.4
[M+Na-2H]- 262.10608 160.7
[M]+ 241.13086 161.0
[M]- 241.13196 161.0
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.