CID 490587

Benzyl (3as,6s,6ar)-4-(bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

Molecular Formula
C24H24N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4CC5=CC=CC=C45
InChI
InChI=1S/C24H24N2O4/c1-15-21-20(11-12-25(21)24(29)30-14-16-7-3-2-4-8-16)26(22(15)27)23(28)19-13-17-9-5-6-10-18(17)19/h2-10,15,19-21H,11-14H2,1H3/t15-,19?,20-,21+/m0/s1
InChIKey
IJXTXGKNHGYFLW-YOYVGRRSSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-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

404.1736 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18088 194.8
[M+Na]+ 427.16282 199.0
[M-H]- 403.16632 203.2
[M+NH4]+ 422.20742 201.6
[M+K]+ 443.13676 197.6
[M+H-H2O]+ 387.17086 181.3
[M+HCOO]- 449.17180 208.5
[M+CH3COO]- 463.18745 225.3
[M+Na-2H]- 425.14827 189.6
[M]+ 404.17305 203.9
[M]- 404.17415 203.9
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.