CID 54818

Ita 435

Structural Information

Molecular Formula
C39H41N3O2
SMILES
CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=O)NC4CCCCC4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C39H41N3O2/c1-39-35(29-21-11-4-12-22-29)41-33(27-17-7-2-8-18-27)32(37(39)43)34(28-19-9-3-10-20-28)42(36(39)30-23-13-5-14-24-30)38(44)40-31-25-15-6-16-26-31/h2-5,7-14,17-24,31-36,41H,6,15-16,25-26H2,1H3,(H,40,44)
InChIKey
QARQMLRJUWCFKC-UHFFFAOYSA-N
Compound name
N-cyclohexyl-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

583.3199 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.32718 245.0
[M+Na]+ 606.30912 243.6
[M-H]- 582.31262 254.4
[M+NH4]+ 601.35372 244.8
[M+K]+ 622.28306 234.2
[M+H-H2O]+ 566.31716 226.9
[M+HCOO]- 628.31810 249.1
[M+CH3COO]- 642.33375 245.6
[M+Na-2H]- 604.29457 240.9
[M]+ 583.31935 231.9
[M]- 583.32045 231.9
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.