CID 490584

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

Structural Information

Molecular Formula
C19H24N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C(C)C
InChI
InChI=1S/C19H24N2O4/c1-12(2)17(22)21-15-9-10-20(16(15)13(3)18(21)23)19(24)25-11-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15-,16+/m0/s1
InChIKey
ZPUFWANFYLMZTO-CWRNSKLLSA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-4-(2-methylpropanoyl)-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

344.1736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18088 183.6
[M+Na]+ 367.16282 189.3
[M-H]- 343.16632 188.6
[M+NH4]+ 362.20742 198.8
[M+K]+ 383.13676 186.7
[M+H-H2O]+ 327.17086 176.3
[M+HCOO]- 389.17180 199.0
[M+CH3COO]- 403.18745 212.2
[M+Na-2H]- 365.14827 177.9
[M]+ 344.17305 184.7
[M]- 344.17415 184.7
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.