CID 3048097

9h-pyrido(3,4-b)indolium, 1,9-dimethyl-2-(3-(1-methylpyrrolidinio)propyl)-, dibromide

Structural Information

Molecular Formula
C21H29N3
SMILES
CC1=[N+](C=CC2=C1N(C3=CC=CC=C23)C)CCC[N+]4(CCCC4)C
InChI
InChI=1S/C21H29N3/c1-17-21-19(18-9-4-5-10-20(18)22(21)2)11-13-23(17)12-8-16-24(3)14-6-7-15-24/h4-5,9-11,13H,6-8,12,14-16H2,1-3H3/q+2
InChIKey
PYASPBSQZUDQPO-UHFFFAOYSA-N
Compound name
1,9-dimethyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrido[3,4-b]indol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.23615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.24343 176.6
[M+Na]+ 346.22537 195.0
[M+NH4]+ 341.26997 189.3
[M+K]+ 362.19931 188.3
[M-H]- 322.22887 184.1
[M+Na-2H]- 344.21082 185.8
[M]+ 323.23560 182.4
[M]- 323.23670 182.4
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.