CID 490603

(3as,6s,6ar)-4-acetyl-6-methyl-1-(2-phenoxyacetyl)-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C17H20N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)COC3=CC=CC=C3)N(C1=O)C(=O)C
InChI
InChI=1S/C17H20N2O4/c1-11-16-14(19(12(2)20)17(11)22)8-9-18(16)15(21)10-23-13-6-4-3-5-7-13/h3-7,11,14,16H,8-10H2,1-2H3/t11-,14-,16+/m0/s1
InChIKey
HRUXHKOTADHYTB-HZUKXOBISA-N
Compound name
(3aS,6S,6aR)-4-acetyl-6-methyl-1-(2-phenoxyacetyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 174.6
[M+Na]+ 339.13152 181.4
[M-H]- 315.13502 179.7
[M+NH4]+ 334.17612 190.9
[M+K]+ 355.10546 178.6
[M+H-H2O]+ 299.13956 167.3
[M+HCOO]- 361.14050 191.6
[M+CH3COO]- 375.15615 206.0
[M+Na-2H]- 337.11697 170.9
[M]+ 316.14175 175.6
[M]- 316.14285 175.6
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.