CID 165999440

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

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CC(C)(C)OC(=O)N1CCC2CNCC2(C1)C(=O)O
InChI
InChI=1S/C13H22N2O4/c1-12(2,3)19-11(18)15-5-4-9-6-14-7-13(9,8-15)10(16)17/h9,14H,4-8H2,1-3H3,(H,16,17)
InChIKey
ZSVSNUDKCSHAQF-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.15796 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 165.3
[M+Na]+ 293.14718 169.5
[M-H]- 269.15068 163.3
[M+NH4]+ 288.19178 182.1
[M+K]+ 309.12112 167.8
[M+H-H2O]+ 253.15522 160.0
[M+HCOO]- 315.15616 175.2
[M+CH3COO]- 329.17181 190.0
[M+Na-2H]- 291.13263 166.7
[M]+ 270.15741 160.9
[M]- 270.15851 160.9
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.