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]+ 289.15468 169.2
[M+Na]+ 311.13662 175.4
[M-H]- 287.14012 172.6
[M+NH4]+ 306.18122 186.0
[M+K]+ 327.11056 171.4
[M+H-H2O]+ 271.14466 161.7
[M+HCOO]- 333.14560 185.8
[M+CH3COO]- 347.16125 197.1
[M+Na-2H]- 309.12207 167.1
[M]+ 288.14685 167.6
[M]- 288.14795 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.