CID 115867

9h-pyrido(3,4-b)indolium, 2,2'-hexamethylenebis(1-methyl-, dibromide

Structural Information

Molecular Formula
C30H32N4
SMILES
CC1=[N+](C=CC2=C1NC3=CC=CC=C23)CCCCCC[N+]4=C(C5=C(C=C4)C6=CC=CC=C6N5)C
InChI
InChI=1S/C30H30N4/c1-21-29-25(23-11-5-7-13-27(23)31-29)15-19-33(21)17-9-3-4-10-18-34-20-16-26-24-12-6-8-14-28(24)32-30(26)22(34)2/h5-8,11-16,19-20H,3-4,9-10,17-18H2,1-2H3/p+2
InChIKey
VOVFPXRSQVIMOG-UHFFFAOYSA-P
Compound name
1-methyl-2-[6-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-9H-pyrido[3,4-b]indol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2627 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.26998 221.3
[M+Na]+ 471.25192 230.9
[M-H]- 447.25542 225.7
[M+NH4]+ 466.29652 230.5
[M+K]+ 487.22586 208.8
[M+H-H2O]+ 431.25996 214.5
[M+HCOO]- 493.26090 234.5
[M+CH3COO]- 507.27655 219.9
[M+Na-2H]- 469.23737 227.1
[M]+ 448.26215 224.2
[M]- 448.26325 224.2
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.