PubChemLite - Dtxsid10886892 (C34H43ClN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2)Cl)N(C1=CC=CC3=[N+](C4=C(O3)C=CC5=CC=CC=C54)CC)CCC[N+](CC)(CC)CC

InChI

InChI=1S/C34H43ClN4O/c1-6-36-30-25-27(35)20-21-29(30)38(23-14-24-39(8-3,9-4)10-5)32(36)17-13-18-33-37(7-2)34-28-16-12-11-15-26(28)19-22-31(34)40-33/h11-13,15-22,25H,6-10,14,23-24H2,1-5H3/q+2

InChIKey

DYWNILBFSYSYFE-UHFFFAOYSA-N

Compound name

3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium

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]+	559.31984	256.3
[M+Na]+	581.30178	262.8
[M-H]-	557.30528	262.7
[M+NH4]+	576.34638	262.9
[M+K]+	597.27572	242.8
[M+H-H2O]+	541.30982	249.6
[M+HCOO]-	603.31076	264.0
[M+CH3COO]-	617.32641	246.3
[M+Na-2H]-	579.28723	257.0
[M]+	558.31201	263.0
[M]-	558.31311	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.31984

256.3

[M+Na]+

581.30178

262.8

[M-H]-

557.30528

262.7

[M+NH4]+

576.34638

262.9

[M+K]+

597.27572

242.8

[M+H-H2O]+

541.30982

249.6

[M+HCOO]-

603.31076

264.0

[M+CH3COO]-

617.32641

246.3

[M+Na-2H]-

579.28723

257.0

[M]+

558.31201

263.0

[M]-

558.31311

263.0

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

Dtxsid10886892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe