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]+ 516.26454 229.0
[M+Na]+ 538.24648 230.5
[M-H]- 514.24998 237.4
[M+NH4]+ 533.29108 230.8
[M+K]+ 554.22042 221.1
[M+H-H2O]+ 498.25452 213.7
[M+HCOO]- 560.25546 238.1
[M+CH3COO]- 574.27111 232.3
[M+Na-2H]- 536.23193 227.4
[M]+ 515.25671 221.0
[M]- 515.25781 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.