CID 54815

Ita 432

Structural Information

Molecular Formula
C35H35N3O2
SMILES
CCNC(=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/C35H35N3O2/c1-3-36-34(40)38-30(25-18-10-5-11-19-25)28-29(24-16-8-4-9-17-24)37-31(26-20-12-6-13-21-26)35(2,33(28)39)32(38)27-22-14-7-15-23-27/h4-23,28-32,37H,3H2,1-2H3,(H,36,40)
InChIKey
KGWHPLGFLUSYBT-UHFFFAOYSA-N
Compound name
N-ethyl-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

529.27295 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28023 234.8
[M+Na]+ 552.26217 237.1
[M-H]- 528.26567 243.4
[M+NH4]+ 547.30677 238.0
[M+K]+ 568.23611 228.0
[M+H-H2O]+ 512.27021 218.8
[M+HCOO]- 574.27115 243.6
[M+CH3COO]- 588.28680 238.1
[M+Na-2H]- 550.24762 233.4
[M]+ 529.27240 227.5
[M]- 529.27350 227.5
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.