CID 54816

82058-30-8

Structural Information

Molecular Formula
C37H39N3O2
SMILES
CCCCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C37H39N3O2/c1-3-4-25-38-36(42)40-32(27-19-11-6-12-20-27)30-31(26-17-9-5-10-18-26)39-33(28-21-13-7-14-22-28)37(2,35(30)41)34(40)29-23-15-8-16-24-29/h5-24,30-34,39H,3-4,25H2,1-2H3,(H,38,42)
InChIKey
CGOIRVHUWIPHDM-UHFFFAOYSA-N
Compound name
N-butyl-1-methyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3042 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.31148 242.6
[M+Na]+ 580.29342 243.9
[M-H]- 556.29692 250.7
[M+NH4]+ 575.33802 244.7
[M+K]+ 596.26736 234.5
[M+H-H2O]+ 540.30146 226.2
[M+HCOO]- 602.30240 250.6
[M+CH3COO]- 616.31805 245.0
[M+Na-2H]- 578.27887 240.3
[M]+ 557.30365 235.8
[M]- 557.30475 235.8
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.