CID 493461

Chembl49731

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=NC=CS4
InChI
InChI=1S/C18H19N3O3S/c1-12-15-14(21(16(12)22)17-19-8-10-25-17)7-9-20(15)18(23)24-11-13-5-3-2-4-6-13/h2-6,8,10,12,14-15H,7,9,11H2,1H3/t12-,14-,15+/m0/s1
InChIKey
KVRRIYWBMBXQKV-AEGPPILISA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-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

357.11472 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 185.5
[M+Na]+ 380.10394 194.2
[M-H]- 356.10744 193.9
[M+NH4]+ 375.14854 201.6
[M+K]+ 396.07788 190.8
[M+H-H2O]+ 340.11198 178.8
[M+HCOO]- 402.11292 199.7
[M+CH3COO]- 416.12857 196.2
[M+Na-2H]- 378.08939 179.0
[M]+ 357.11417 189.0
[M]- 357.11527 189.0
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.