CID 54811

Ita 428

Structural Information

Molecular Formula
C34H33N3O2
SMILES
CCNC(=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/C34H33N3O2/c1-2-35-34(39)37-31(25-19-11-5-12-20-25)27-29(23-15-7-3-8-16-23)36-30(24-17-9-4-10-18-24)28(33(27)38)32(37)26-21-13-6-14-22-26/h3-22,27-32,36H,2H2,1H3,(H,35,39)
InChIKey
ITMYAKZQPZORAN-UHFFFAOYSA-N
Compound name
N-ethyl-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

515.25726 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.264536 229.0
[M+Na]+ 538.246478 230.5
[M-H]- 514.249984 237.4
[M+NH4]+ 533.291083 230.8
[M+K]+ 554.220418 221.1
[M+H-H2O]+ 498.254520 213.7
[M+HCOO]- 560.255461 238.1
[M+CH3COO]- 574.271111 232.3
[M+Na-2H]- 536.231926 227.4
[M]+ 515.25671142 221.0
[M]- 515.25780858 221.0
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.