CID 148307936

Schembl25435096

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC1([C@H]2[C@@H]1CN(C2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-7-8(6-13)12(7,4)9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)/t7-,8+,12?
InChIKey
LAMHHEIWDATACP-ITGSWZIZSA-N
Compound name
(1S,5R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

241.13141 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 157.9
[M+Na]+ 264.12063 167.4
[M-H]- 240.12413 160.8
[M+NH4]+ 259.16523 173.9
[M+K]+ 280.09457 164.9
[M+H-H2O]+ 224.12867 154.6
[M+HCOO]- 286.12961 173.5
[M+CH3COO]- 300.14526 192.5
[M+Na-2H]- 262.10608 160.5
[M]+ 241.13086 163.0
[M]- 241.13196 163.0
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

patents stripe