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]+ 425.207106 202.4
[M+Na]+ 447.189048 206.0
[M-H]- 423.192554 208.7
[M+NH4]+ 442.233653 212.8
[M+K]+ 463.162988 202.0
[M+H-H2O]+ 407.197090 193.2
[M+HCOO]- 469.198031 216.8
[M+CH3COO]- 483.213681 223.2
[M+Na-2H]- 445.174496 197.0
[M]+ 424.19928142 203.4
[M]- 424.20037858 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.