CID 165441608

Tert-butyl3a-carbamoyl-octahydro-1h-pyrrolo[3,4-c]pyridine-5-carboxylate

Structural Information

Molecular Formula
C13H23N3O3
SMILES
CC(C)(C)OC(=O)N1CCC2CNCC2(C1)C(=O)N
InChI
InChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-5-4-9-6-15-7-13(9,8-16)10(14)17/h9,15H,4-8H2,1-3H3,(H2,14,17)
InChIKey
KHPVKEHRKLJPGI-UHFFFAOYSA-N
Compound name
tert-butyl 3a-carbamoyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.17395 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.18123 165.4
[M+Na]+ 292.16317 169.3
[M-H]- 268.16667 164.2
[M+NH4]+ 287.20777 182.4
[M+K]+ 308.13711 167.5
[M+H-H2O]+ 252.17121 159.6
[M+HCOO]- 314.17215 177.1
[M+CH3COO]- 328.18780 194.8
[M+Na-2H]- 290.14862 166.6
[M]+ 269.17340 159.7
[M]- 269.17450 159.7
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.