CID 177788540

2-[(tert-butoxy)carbonyl]-4-(methoxycarbonyl)-2-azabicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C15H23NO6
SMILES
CC(C)(C)OC(=O)N1CC2(CCC1(CC2)C(=O)O)C(=O)OC
InChI
InChI=1S/C15H23NO6/c1-13(2,3)22-12(20)16-9-14(11(19)21-4)5-7-15(16,8-6-14)10(17)18/h5-9H2,1-4H3,(H,17,18)
InChIKey
YWJAVKXVDAPMRC-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.15253 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15981 176.0
[M+Na]+ 336.14175 179.2
[M-H]- 312.14525 169.2
[M+NH4]+ 331.18635 196.5
[M+K]+ 352.11569 179.4
[M+H-H2O]+ 296.14979 172.4
[M+HCOO]- 358.15073 179.8
[M+CH3COO]- 372.16638 205.3
[M+Na-2H]- 334.12720 184.9
[M]+ 313.15198 181.0
[M]- 313.15308 181.0
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.