CID 514994

Schembl7462401

Structural Information

Molecular Formula
C28H34N4O2
SMILES
CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C28H34N4O2/c1-30-21-25(19-27(30)33)28(34)32(26-10-8-24(20-29)9-11-26)15-5-14-31-16-12-23(13-17-31)18-22-6-3-2-4-7-22/h2-4,6-11,23,25H,5,12-19,21H2,1H3
InChIKey
VQXIQFRBRUEHAH-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-cyanophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

458.2682 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27548 213.5
[M+Na]+ 481.25742 217.1
[M-H]- 457.26092 219.6
[M+NH4]+ 476.30202 218.7
[M+K]+ 497.23136 208.3
[M+H-H2O]+ 441.26546 194.4
[M+HCOO]- 503.26640 224.4
[M+CH3COO]- 517.28205 245.1
[M+Na-2H]- 479.24287 207.2
[M]+ 458.26765 204.0
[M]- 458.26875 204.0
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.