CID 202657

I.s. 3360

Structural Information

Molecular Formula
C36H54N4O2
SMILES
CC(=O)N1CCC[N+]2(CCC(CC2)(CN(CCC[N+]3(CCC(C1)(CC3)C4=CC=CC=C4)C)C(=O)C)C5=CC=CC=C5)C
InChI
InChI=1S/C36H54N4O2/c1-31(41)37-21-11-23-39(3)27-19-36(20-28-39,34-15-9-6-10-16-34)30-38(32(2)42)22-12-24-40(4)25-17-35(29-37,18-26-40)33-13-7-5-8-14-33/h5-10,13-16H,11-12,17-30H2,1-4H3/q+2
InChIKey
NNERQMQZUQKFNY-UHFFFAOYSA-N
Compound name
1-(14-acetyl-1,10-dimethyl-7,16-diphenyl-5,14-diaza-1,10-diazoniatricyclo[14.2.2.27,10]docosan-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.4247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.43198 215.0
[M+Na]+ 597.41392 203.2
[M-H]- 573.41742 192.0
[M+NH4]+ 592.45852 216.4
[M+K]+ 613.38786 195.1
[M+H-H2O]+ 557.42196 205.8
[M+HCOO]- 619.42290 195.4
[M+CH3COO]- 633.43855 206.0
[M+Na-2H]- 595.39937 217.6
[M]+ 574.42415 200.6
[M]- 574.42525 200.6
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.