CID 16072552

Chembl386329

Structural Information

Molecular Formula
C28H32N2O2
SMILES
CN(CC1=C2C=CC=CC2=CC3=CC=CC=C31)C(=O)C4CC(=O)N(C4)C5CCCCCC5
InChI
InChI=1S/C28H32N2O2/c1-29(28(32)22-17-27(31)30(18-22)23-12-4-2-3-5-13-23)19-26-24-14-8-6-10-20(24)16-21-11-7-9-15-25(21)26/h6-11,14-16,22-23H,2-5,12-13,17-19H2,1H3
InChIKey
PEBYNXCOJDHJFC-UHFFFAOYSA-N
Compound name
N-(anthracen-9-ylmethyl)-1-cycloheptyl-N-methyl-5-oxopyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.24637 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.25365 207.6
[M+Na]+ 451.23559 210.2
[M-H]- 427.23909 218.5
[M+NH4]+ 446.28019 218.6
[M+K]+ 467.20953 208.0
[M+H-H2O]+ 411.24363 198.5
[M+HCOO]- 473.24457 222.4
[M+CH3COO]- 487.26022 214.8
[M+Na-2H]- 449.22104 205.0
[M]+ 428.24582 201.7
[M]- 428.24692 201.7
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.