CID 490597

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

Structural Information

Molecular Formula
C24H28N2O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)CC(COC4=CC=CC=C4)O
InChI
InChI=1S/C24H28N2O5/c1-17-22-21(12-13-25(22)24(29)31-15-18-8-4-2-5-9-18)26(23(17)28)14-19(27)16-30-20-10-6-3-7-11-20/h2-11,17,19,21-22,27H,12-16H2,1H3/t17-,19?,21-,22+/m0/s1
InChIKey
NQIIJIGBWBBHKA-ZUDLEECWSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(2-hydroxy-3-phenoxypropyl)-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

424.19983 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20711 202.4
[M+Na]+ 447.18905 206.0
[M-H]- 423.19255 208.7
[M+NH4]+ 442.23365 212.8
[M+K]+ 463.16299 202.0
[M+H-H2O]+ 407.19709 193.2
[M+HCOO]- 469.19803 216.8
[M+CH3COO]- 483.21368 223.2
[M+Na-2H]- 445.17450 197.0
[M]+ 424.19928 203.4
[M]- 424.20038 203.4
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.