CID 3038146

29364-13-4

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CN1[C@@H]2CC[C@H]1[C@@H]([C@H](C2)OC(=O)NC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C17H22N2O4/c1-19-12-8-9-13(19)15(16(20)22-2)14(10-12)23-17(21)18-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3,(H,18,21)/t12-,13+,14+,15+/m1/s1
InChIKey
BBRZZTAAAPVISM-QPSCCSFWSA-N
Compound name
methyl (1S,2S,3S,5R)-8-methyl-3-(phenylcarbamoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.165236 173.8
[M+Na]+ 341.147178 178.1
[M-H]- 317.150684 177.8
[M+NH4]+ 336.191783 189.7
[M+K]+ 357.121118 175.9
[M+H-H2O]+ 301.155220 166.2
[M+HCOO]- 363.156161 190.6
[M+CH3COO]- 377.171811 208.8
[M+Na-2H]- 339.132626 174.3
[M]+ 318.15741142 173.6
[M]- 318.15850858 173.6
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.