CID 493455

Chembl47226

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CC(=O)N1[C@H]2CCN([C@@H]2C(C1=O)(C)C)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O4/c1-12(21)20-14-9-10-19(15(14)18(2,3)16(20)22)17(23)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKey
WXBVNFXCMFPRAB-GJZGRUSLSA-N
Compound name
benzyl (3aS,6aR)-4-acetyl-6,6-dimethyl-5-oxo-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.15796 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 177.8
[M+Na]+ 353.14718 185.3
[M-H]- 329.15068 183.1
[M+NH4]+ 348.19178 195.7
[M+K]+ 369.12112 182.5
[M+H-H2O]+ 313.15522 171.1
[M+HCOO]- 375.15616 194.6
[M+CH3COO]- 389.17181 207.8
[M+Na-2H]- 351.13263 175.0
[M]+ 330.15741 179.5
[M]- 330.15851 179.5
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.