CID 490602

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

Structural Information

Molecular Formula
C18H22N2O3
SMILES
C[C@H]1[C@@H]2[C@H](CCN2CC(=O)CC3=CC=CC=C3)N(C1=O)C(=O)C
InChI
InChI=1S/C18H22N2O3/c1-12-17-16(20(13(2)21)18(12)23)8-9-19(17)11-15(22)10-14-6-4-3-5-7-14/h3-7,12,16-17H,8-11H2,1-2H3/t12-,16-,17+/m0/s1
InChIKey
WCYCXBPFZYCLKD-AFAVFJNCSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-6-methyl-1-(2-oxo-3-phenylpropyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.16306 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 176.4
[M+Na]+ 337.15228 182.9
[M-H]- 313.15578 181.4
[M+NH4]+ 332.19688 192.9
[M+K]+ 353.12622 179.3
[M+H-H2O]+ 297.16032 169.0
[M+HCOO]- 359.16126 193.0
[M+CH3COO]- 373.17691 207.5
[M+Na-2H]- 335.13773 172.0
[M]+ 314.16251 176.5
[M]- 314.16361 176.5
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.