CID 86330775

1217315-21-3

Structural Information

Molecular Formula
C15H17NO3
SMILES
C1[C@@H]2CN(C[C@@H]2CC1=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H17NO3/c17-14-6-12-8-16(9-13(12)7-14)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
InChIKey
UKDGMCVWUBALEW-BETUJISGSA-N
Compound name
benzyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

259.12085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.128126 160.5
[M+Na]+ 282.110068 166.7
[M-H]- 258.113574 166.5
[M+NH4]+ 277.154673 180.2
[M+K]+ 298.084008 163.9
[M+H-H2O]+ 242.118110 153.6
[M+HCOO]- 304.119051 180.3
[M+CH3COO]- 318.134701 192.7
[M+Na-2H]- 280.095516 160.1
[M]+ 259.12030142 159.4
[M]- 259.12139858 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

No literature data available for this compound.

Patent stripe

patents stripe