CID 165991979

5-[(tert-butoxy)carbonyl]-1-oxo-octahydro-1h-pyrrolo[3,4-c]pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CC(C)(C)OC(=O)N1CCC2C(C1C(=O)O)CNC2=O
InChI
InChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-5-4-7-8(6-14-10(7)16)9(15)11(17)18/h7-9H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKey
JJAAEDDKABKDPA-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.144476 166.0
[M+Na]+ 307.126418 171.1
[M-H]- 283.129924 164.5
[M+NH4]+ 302.171023 180.6
[M+K]+ 323.100358 169.2
[M+H-H2O]+ 267.134460 160.5
[M+HCOO]- 329.135401 176.3
[M+CH3COO]- 343.151051 194.6
[M+Na-2H]- 305.111866 165.1
[M]+ 284.13665142 162.8
[M]- 284.13774858 162.8
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.