CID 497488

Benzyl (3as,6ar)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

Molecular Formula
C17H22N2O5S
SMILES
CCC1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C17H22N2O5S/c1-3-13-15-14(19(16(13)20)25(2,22)23)9-10-18(15)17(21)24-11-12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3/t13?,14-,15+/m0/s1
InChIKey
SAVMDUVACAKVFM-NOYMGPGASA-N
Compound name
benzyl (3aS,6aR)-6-ethyl-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

1
References

0
Patents

366.12494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13222 187.1
[M+Na]+ 389.11416 194.8
[M-H]- 365.11766 192.5
[M+NH4]+ 384.15876 202.2
[M+K]+ 405.08810 191.9
[M+H-H2O]+ 349.12220 181.4
[M+HCOO]- 411.12314 199.2
[M+CH3COO]- 425.13879 210.6
[M+Na-2H]- 387.09961 183.9
[M]+ 366.12439 191.8
[M]- 366.12549 191.8
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.