CID 490583

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

Structural Information

Molecular Formula
C18H22N2O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)CCO
InChI
InChI=1S/C18H22N2O5/c1-12-16-14(20(17(12)23)15(22)8-10-21)7-9-19(16)18(24)25-11-13-5-3-2-4-6-13/h2-6,12,14,16,21H,7-11H2,1H3/t12-,14-,16+/m0/s1
InChIKey
XUZCRYUFMYDBMF-DUVNUKRYSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(3-hydroxypropanoyl)-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

346.15286 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 182.0
[M+Na]+ 369.14208 187.7
[M-H]- 345.14558 185.7
[M+NH4]+ 364.18668 196.4
[M+K]+ 385.11602 184.7
[M+H-H2O]+ 329.15012 174.8
[M+HCOO]- 391.15106 197.4
[M+CH3COO]- 405.16671 208.2
[M+Na-2H]- 367.12753 177.7
[M]+ 346.15231 182.9
[M]- 346.15341 182.9
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.