CID 493457

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

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)OC
InChI
InChI=1S/C16H20N2O5S/c1-11-14-13(18(15(11)19)24(21)22-2)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+,24?/m0/s1
InChIKey
GSZFMRYDUUNPPF-NAXICQCCSA-N
Compound name
benzyl (3aS,6S,6aR)-4-methoxysulfinyl-6-methyl-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

352.10928 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11656 181.5
[M+Na]+ 375.09850 188.9
[M-H]- 351.10200 187.0
[M+NH4]+ 370.14310 197.2
[M+K]+ 391.07244 186.7
[M+H-H2O]+ 335.10654 175.4
[M+HCOO]- 397.10748 194.4
[M+CH3COO]- 411.12313 208.9
[M+Na-2H]- 373.08395 176.6
[M]+ 352.10873 186.6
[M]- 352.10983 186.6
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.