CID 490586

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

Structural Information

Molecular Formula
C20H24N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4CCC4
InChI
InChI=1S/C20H24N2O4/c1-13-17-16(22(18(13)23)19(24)15-8-5-9-15)10-11-21(17)20(25)26-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8-12H2,1H3/t13-,16-,17+/m0/s1
InChIKey
RDGPTFKTYANQHR-RRQGHBQHSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(cyclobutanecarbonyl)-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

1
References

0
Patents

356.1736 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.18088 182.0
[M+Na]+ 379.16282 185.0
[M-H]- 355.16632 189.3
[M+NH4]+ 374.20742 189.8
[M+K]+ 395.13676 185.0
[M+H-H2O]+ 339.17086 169.1
[M+HCOO]- 401.17180 196.2
[M+CH3COO]- 415.18745 215.1
[M+Na-2H]- 377.14827 176.3
[M]+ 356.17305 189.5
[M]- 356.17415 189.5
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.