CID 484134

Trans-4-acetoxyacetyl-5-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C18H20N2O6
SMILES
CC(=O)OCC(=O)N1[C@H]2CCN([C@@H]2CC1=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H20N2O6/c1-12(21)25-11-17(23)20-14-7-8-19(15(14)9-16(20)22)18(24)26-10-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t14-,15+/m0/s1
InChIKey
MBCKMJFKLOJKBY-LSDHHAIUSA-N
Compound name
benzyl (3aS,6aR)-4-(2-acetyloxyacetyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.13214 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 182.9
[M+Na]+ 383.121358 187.9
[M-H]- 359.124864 187.7
[M+NH4]+ 378.165963 196.8
[M+K]+ 399.095298 186.4
[M+H-H2O]+ 343.129400 175.3
[M+HCOO]- 405.130341 199.2
[M+CH3COO]- 419.145991 211.0
[M+Na-2H]- 381.106806 178.9
[M]+ 360.13159142 185.3
[M]- 360.13268858 185.3
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.