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]+ 285.14448 166.0
[M+Na]+ 307.12642 171.1
[M-H]- 283.12992 164.5
[M+NH4]+ 302.17102 180.6
[M+K]+ 323.10036 169.2
[M+H-H2O]+ 267.13446 160.5
[M+HCOO]- 329.13540 176.3
[M+CH3COO]- 343.15105 194.6
[M+Na-2H]- 305.11187 165.1
[M]+ 284.13665 162.8
[M]- 284.13775 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.