CID 490593

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

Structural Information

Molecular Formula
C23H24N2O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H24N2O5/c1-15-20-19(12-13-24(20)23(28)30-14-16-6-4-3-5-7-16)25(21(15)26)22(27)17-8-10-18(29-2)11-9-17/h3-11,15,19-20H,12-14H2,1-2H3/t15-,19-,20+/m0/s1
InChIKey
BMNIARHMGDWNTK-RYGJVYDSSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(4-methoxybenzoyl)-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

408.16852 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17580 197.7
[M+Na]+ 431.15774 203.5
[M-H]- 407.16124 206.0
[M+NH4]+ 426.20234 209.8
[M+K]+ 447.13168 199.9
[M+H-H2O]+ 391.16578 188.8
[M+HCOO]- 453.16672 214.1
[M+CH3COO]- 467.18237 222.6
[M+Na-2H]- 429.14319 192.4
[M]+ 408.16797 199.8
[M]- 408.16907 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.