PubChemLite - Bisdequalinium (C40H58N4)

Structural Information

Molecular Formula

SMILES

CC1=[N+]2CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)NCCCCCCCCCCNC(=C1)C5=CC=CC=C52)C

InChI

InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2

InChIKey

ZFWYZPJOMMIRAM-UHFFFAOYSA-P

Compound name

39,42-dimethyl-20,31-diaza-1,12-diazoniapentacyclo[30.6.2.212,19.013,18.033,38]dotetraconta-1(39),12(42),13,15,17,19(41),32(40),33,35,37-decaene

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]+	595.47338	179.7
[M+Na]+	617.45532	160.9
[M-H]-	593.45882	156.4
[M+NH4]+	612.49992	178.4
[M+K]+	633.42926	154.4
[M+H-H2O]+	577.46336	171.1
[M+HCOO]-	639.46430	158.2
[M+CH3COO]-	653.47995	169.6
[M+Na-2H]-	615.44077	184.8
[M]+	594.46555	166.4
[M]-	594.46665	166.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.47338

179.7

[M+Na]+

617.45532

160.9

[M-H]-

593.45882

156.4

[M+NH4]+

612.49992

178.4

[M+K]+

633.42926

154.4

[M+H-H2O]+

577.46336

171.1

[M+HCOO]-

639.46430

158.2

[M+CH3COO]-

653.47995

169.6

[M+Na-2H]-

615.44077

184.8

[M]+

594.46555

166.4

[M]-

594.46665

166.4

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

Bisdequalinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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