CID 6481314

Chembl431158

Structural Information

Molecular Formula
C16H20N2O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C16H20N2O5S/c1-11-14-13(18(15(11)19)24(2,21)22)8-9-17(14)16(20)23-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKey
FCHBDSWTEKROAB-FPMFFAJLSA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-4-methylsulfonyl-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

2
References

0
Patents

352.10928 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11656 182.7
[M+Na]+ 375.09850 190.9
[M-H]- 351.10200 188.4
[M+NH4]+ 370.14310 198.5
[M+K]+ 391.07244 188.2
[M+H-H2O]+ 335.10654 177.2
[M+HCOO]- 397.10748 195.2
[M+CH3COO]- 411.12313 207.7
[M+Na-2H]- 373.08395 180.0
[M]+ 352.10873 187.2
[M]- 352.10983 187.2
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.