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]+ 361.13942 182.9
[M+Na]+ 383.12136 187.9
[M-H]- 359.12486 187.7
[M+NH4]+ 378.16596 196.8
[M+K]+ 399.09530 186.4
[M+H-H2O]+ 343.12940 175.3
[M+HCOO]- 405.13034 199.2
[M+CH3COO]- 419.14599 211.0
[M+Na-2H]- 381.10681 178.9
[M]+ 360.13159 185.3
[M]- 360.13269 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.