CID 122163610

Rac-(3ar,7as)-5-benzyl-octahydro-1h-pyrrolo[3,4-c]pyridin-1-one

Structural Information

Molecular Formula
C14H18N2O
SMILES
C1CN(C[C@@H]2[C@H]1C(=O)NC2)CC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O/c17-14-13-6-7-16(10-12(13)8-15-14)9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)/t12-,13+/m1/s1
InChIKey
RZDNWXGLKFTFQQ-OLZOCXBDSA-N
Compound name
(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1419 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.14918 154.1
[M+Na]+ 253.13112 159.6
[M-H]- 229.13462 156.6
[M+NH4]+ 248.17572 171.1
[M+K]+ 269.10506 154.6
[M+H-H2O]+ 213.13916 145.7
[M+HCOO]- 275.14010 169.5
[M+CH3COO]- 289.15575 164.4
[M+Na-2H]- 251.11657 156.3
[M]+ 230.14135 147.6
[M]- 230.14245 147.6
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.