CID 333469

Nsc334378

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
InChI
InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,9,11,13,15H,4-8H2,1-2H3/t11-,13-/m1/s1
InChIKey
YVBVGQNSEZBESK-DGCLKSJQSA-N
Compound name
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

239.15215 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.159426 159.1
[M+Na]+ 262.141368 164.8
[M-H]- 238.144874 160.5
[M+NH4]+ 257.185973 179.3
[M+K]+ 278.115308 163.1
[M+H-H2O]+ 222.149410 153.5
[M+HCOO]- 284.150351 176.7
[M+CH3COO]- 298.166001 190.5
[M+Na-2H]- 260.126816 157.1
[M]+ 239.15160142 159.4
[M]- 239.15269858 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.