CID 54817

Ita 434

Structural Information

Molecular Formula
C37H39N3O2
SMILES
CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=O)NC(C)(C)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C37H39N3O2/c1-36(2,3)39-35(42)40-31(26-19-11-6-12-20-26)29-30(25-17-9-5-10-18-25)38-32(27-21-13-7-14-22-27)37(4,34(29)41)33(40)28-23-15-8-16-24-28/h5-24,29-33,38H,1-4H3,(H,39,42)
InChIKey
GJTLMSYMIOFFEC-UHFFFAOYSA-N
Compound name
N-tert-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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.31148 243.0
[M+Na]+ 580.29342 244.8
[M-H]- 556.29692 251.5
[M+NH4]+ 575.33802 245.3
[M+K]+ 596.26736 236.3
[M+H-H2O]+ 540.30146 227.5
[M+HCOO]- 602.30240 249.5
[M+CH3COO]- 616.31805 245.6
[M+Na-2H]- 578.27887 242.0
[M]+ 557.30365 235.9
[M]- 557.30475 235.9
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.