CID 497487

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

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCC1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)NC1=O
InChI
InChI=1S/C16H20N2O3/c1-2-12-14-13(17-15(12)19)8-9-18(14)16(20)21-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3,(H,17,19)/t12?,13-,14+/m0/s1
InChIKey
DXMRCGZCSZYGMT-KFTPUPIBSA-N
Compound name
benzyl (3aS,6aR)-6-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 169.2
[M+Na]+ 311.136618 175.4
[M-H]- 287.140124 172.6
[M+NH4]+ 306.181223 186.0
[M+K]+ 327.110558 171.4
[M+H-H2O]+ 271.144660 161.7
[M+HCOO]- 333.145601 185.8
[M+CH3COO]- 347.161251 197.1
[M+Na-2H]- 309.122066 167.1
[M]+ 288.14685142 167.6
[M]- 288.14794858 167.6
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.