CID 490596

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

Structural Information

Molecular Formula
C16H20N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)CO
InChI
InChI=1S/C16H20N2O4/c1-11-14-13(18(10-19)15(11)20)7-8-17(14)16(21)22-9-12-5-3-2-4-6-12/h2-6,11,13-14,19H,7-10H2,1H3/t11-,13-,14+/m0/s1
InChIKey
ULNZFDOUICESDB-FPMFFAJLSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(hydroxymethyl)-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

304.1423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 171.5
[M+Na]+ 327.13152 178.4
[M-H]- 303.13502 175.3
[M+NH4]+ 322.17612 187.8
[M+K]+ 343.10546 175.1
[M+H-H2O]+ 287.13956 164.3
[M+HCOO]- 349.14050 188.3
[M+CH3COO]- 363.15615 200.6
[M+Na-2H]- 325.11697 169.0
[M]+ 304.14175 171.7
[M]- 304.14285 171.7
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.