CID 490579

Chembl300717

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C
InChI
InChI=1S/C17H20N2O4/c1-11-15-14(19(12(2)20)16(11)21)8-9-18(15)17(22)23-10-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10H2,1-2H3
InChIKey
GLWBEGURQKCXAV-UHFFFAOYSA-N
Compound name
benzyl 4-acetyl-6-methyl-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

3
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 174.8
[M+Na]+ 339.13152 181.7
[M-H]- 315.13502 180.0
[M+NH4]+ 334.17612 191.3
[M+K]+ 355.10546 179.0
[M+H-H2O]+ 299.13956 167.6
[M+HCOO]- 361.14050 191.9
[M+CH3COO]- 375.15615 205.4
[M+Na-2H]- 337.11697 171.2
[M]+ 316.14175 175.8
[M]- 316.14285 175.8
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.