CID 16072550

Chembl414086

Structural Information

Molecular Formula
C29H34N2O2
SMILES
CN(CC1=C2C=CC=CC2=CC3=CC=CC=C31)C(=O)C4CC(=O)N(C4)C5CCCCCCC5
InChI
InChI=1S/C29H34N2O2/c1-30(20-27-25-15-9-7-11-21(25)17-22-12-8-10-16-26(22)27)29(33)23-18-28(32)31(19-23)24-13-5-3-2-4-6-14-24/h7-12,15-17,23-24H,2-6,13-14,18-20H2,1H3
InChIKey
XKVSJHXXIKYRJQ-UHFFFAOYSA-N
Compound name
N-(anthracen-9-ylmethyl)-1-cyclooctyl-N-methyl-5-oxopyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.26202 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.26930 193.4
[M+Na]+ 465.25124 195.8
[M-H]- 441.25474 197.5
[M+NH4]+ 460.29584 198.1
[M+K]+ 481.22518 193.7
[M+H-H2O]+ 425.25928 186.9
[M+HCOO]- 487.26022 199.1
[M+CH3COO]- 501.27587 195.0
[M+Na-2H]- 463.23669 188.6
[M]+ 442.26147 190.9
[M]- 442.26257 190.9
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.