CID 54829

Ita 476

Structural Information

Molecular Formula
C34H29Cl4N3O2
SMILES
CCNC(=O)N1C(C2C(NC(C(C1C3=CC=C(C=C3)Cl)C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C34H29Cl4N3O2/c1-2-39-34(43)41-31(21-7-15-25(37)16-8-21)27-29(19-3-11-23(35)12-4-19)40-30(20-5-13-24(36)14-6-20)28(33(27)42)32(41)22-9-17-26(38)18-10-22/h3-18,27-32,40H,2H2,1H3,(H,39,43)
InChIKey
KSSKVLAGUBUECK-UHFFFAOYSA-N
Compound name
2,4,6,8-tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.1014 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.10868 246.9
[M+Na]+ 674.09062 252.8
[M-H]- 650.09412 252.2
[M+NH4]+ 669.13522 247.1
[M+K]+ 690.06456 244.3
[M+H-H2O]+ 634.09866 234.0
[M+HCOO]- 696.09960 237.3
[M+CH3COO]- 710.11525 248.5
[M+Na-2H]- 672.07607 239.9
[M]+ 651.10085 247.0
[M]- 651.10195 247.0
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.