CID 210254

21199-40-6

Structural Information

Molecular Formula
C28H35N3
SMILES
C[N+](C)(C)CCC[N+]1=CC=C(C=C1)CCC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4
InChI
InChI=1S/C28H35N3/c1-31(2,3)21-9-18-29-19-16-24(17-20-29)14-15-26-23-30(22-25-10-5-4-6-11-25)28-13-8-7-12-27(26)28/h4-8,10-13,16-17,19-20,23H,9,14-15,18,21-22H2,1-3H3/q+2
InChIKey
WJGHYYHNTGYLIE-UHFFFAOYSA-N
Compound name
3-[4-[2-(1-benzylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.2831 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.29038 212.9
[M+Na]+ 436.27232 218.2
[M-H]- 412.27582 221.7
[M+NH4]+ 431.31692 222.8
[M+K]+ 452.24626 199.8
[M+H-H2O]+ 396.28036 206.0
[M+HCOO]- 458.28130 232.0
[M+CH3COO]- 472.29695 220.7
[M+Na-2H]- 434.25777 220.4
[M]+ 413.28255 214.4
[M]- 413.28365 214.4
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.