CID 490601

Benzyl (3as,6s,6ar)-4-(2,4-dinitrophenyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

Molecular Formula
C21H20N4O7
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H20N4O7/c1-13-19-17(9-10-22(19)21(27)32-12-14-5-3-2-4-6-14)23(20(13)26)16-8-7-15(24(28)29)11-18(16)25(30)31/h2-8,11,13,17,19H,9-10,12H2,1H3/t13-,17-,19+/m0/s1
InChIKey
UHWIRYWZSDMBED-SOVGHPHASA-N
Compound name
benzyl (3aS,6S,6aR)-4-(2,4-dinitrophenyl)-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

2
References

0
Patents

440.1332 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.14048 204.6
[M+Na]+ 463.12242 206.3
[M-H]- 439.12592 212.7
[M+NH4]+ 458.16702 212.4
[M+K]+ 479.09636 195.2
[M+H-H2O]+ 423.13046 203.8
[M+HCOO]- 485.13140 222.4
[M+CH3COO]- 499.14705 217.0
[M+Na-2H]- 461.10787 206.6
[M]+ 440.13265 200.7
[M]- 440.13375 200.7
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.