CID 490595

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

Structural Information

Molecular Formula
C16H18N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C=O
InChI
InChI=1S/C16H18N2O4/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/h2-6,10-11,13-14H,7-9H2,1H3/t11-,13-,14+/m0/s1
InChIKey
NYWJBOXEXMXJTQ-FPMFFAJLSA-N
Compound name
benzyl (3aS,6S,6aR)-4-formyl-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

302.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 170.1
[M+Na]+ 325.11587 177.7
[M-H]- 301.11937 175.3
[M+NH4]+ 320.16047 187.1
[M+K]+ 341.08981 174.6
[M+H-H2O]+ 285.12391 162.7
[M+HCOO]- 347.12485 188.5
[M+CH3COO]- 361.14050 202.2
[M+Na-2H]- 323.10132 168.0
[M]+ 302.12610 171.4
[M]- 302.12720 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.