CID 493456

Chembl298170

Structural Information

Molecular Formula
C17H20N2O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)OC
InChI
InChI=1S/C17H20N2O5/c1-11-14-13(19(15(11)20)17(22)23-2)8-9-18(14)16(21)24-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKey
JRZYDSARXPRVQB-FPMFFAJLSA-N
Compound name
1-O-benzyl 4-O-methyl (3aS,6S,6aR)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.1372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 177.3
[M+Na]+ 355.12642 184.0
[M-H]- 331.12992 182.5
[M+NH4]+ 350.17102 193.0
[M+K]+ 371.10036 182.0
[M+H-H2O]+ 315.13446 170.0
[M+HCOO]- 377.13540 194.6
[M+CH3COO]- 391.15105 206.9
[M+Na-2H]- 353.11187 173.9
[M]+ 332.13665 179.7
[M]- 332.13775 179.7
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.