CID 54813

Ita 430

Structural Information

Molecular Formula
C36H37N3O2
SMILES
CC(C)(C)NC(=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/c1-36(2,3)38-35(41)39-32(26-20-12-6-13-21-26)28-30(24-16-8-4-9-17-24)37-31(25-18-10-5-11-19-25)29(34(28)40)33(39)27-22-14-7-15-23-27/h4-23,28-33,37H,1-3H3,(H,38,41)
InChIKey
DOESCKXGZUBDDP-UHFFFAOYSA-N
Compound name
N-tert-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29588 237.6
[M+Na]+ 566.27782 238.6
[M-H]- 542.28132 246.0
[M+NH4]+ 561.32242 238.4
[M+K]+ 582.25176 229.8
[M+H-H2O]+ 526.28586 222.7
[M+HCOO]- 588.28680 244.4
[M+CH3COO]- 602.30245 240.3
[M+Na-2H]- 564.26327 236.2
[M]+ 543.28805 229.8
[M]- 543.28915 229.8
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.