CID 54812

Ita 429

Structural Information

Molecular Formula
C36H37N3O2
SMILES
CCCCNC(=O)N1C(C2C(NC(C(C1C3=CC=CC=C3)C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C36H37N3O2/c1-2-3-24-37-36(41)39-33(27-20-12-6-13-21-27)29-31(25-16-8-4-9-17-25)38-32(26-18-10-5-11-19-26)30(35(29)40)34(39)28-22-14-7-15-23-28/h4-23,29-34,38H,2-3,24H2,1H3,(H,37,41)
InChIKey
KCJLMPALOLQKKS-UHFFFAOYSA-N
Compound name
N-butyl-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

543.2886 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29588 237.0
[M+Na]+ 566.27782 237.5
[M-H]- 542.28132 244.9
[M+NH4]+ 561.32242 237.5
[M+K]+ 582.25176 227.8
[M+H-H2O]+ 526.28586 221.2
[M+HCOO]- 588.28680 245.3
[M+CH3COO]- 602.30245 239.4
[M+Na-2H]- 564.26327 234.4
[M]+ 543.28805 229.5
[M]- 543.28915 229.5
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.