PubChemLite - Ditercalinium (C46H50N6O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCN5CCC(CC5)C6CCN(CC6)CC[N+]7=CC8=C(C=CC9=C8C1=C(N9)C=CC(=C1)OC)C=C7

InChI

InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2

InChIKey

NHUWXMNVGMRODJ-UHFFFAOYSA-P

Compound name

10-methoxy-2-[2-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazol-2-ium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	719.40682	268.8
[M+Na]+	741.38876	269.8
[M-H]-	717.39226	275.2
[M+NH4]+	736.43336	263.6
[M+K]+	757.36270	248.4
[M+H-H2O]+	701.39680	253.8
[M+HCOO]-	763.39774	267.1
[M+CH3COO]-	777.41339	266.6
[M+Na-2H]-	739.37421	267.6
[M]+	718.39899	264.9
[M]-	718.40009	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.40682

268.8

[M+Na]+

741.38876

269.8

[M-H]-

717.39226

275.2

[M+NH4]+

736.43336

263.6

[M+K]+

757.36270

248.4

[M+H-H2O]+

701.39680

253.8

[M+HCOO]-

763.39774

267.1

[M+CH3COO]-

777.41339

266.6

[M+Na-2H]-

739.37421

267.6

[M]+

718.39899

264.9

[M]-

718.40009

264.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ditercalinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe