PubChemLite - 913633-67-7 (C40H40ClN2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=C4CCCC(=C4Cl)C=CC5=[N+](C6=CC=CC7=C6C5=CC=C7)CCCC

InChI

InChI=1S/C40H40ClN2/c1-3-5-26-42-34(32-18-8-12-28-14-10-20-36(42)38(28)32)24-22-30-16-7-17-31(40(30)41)23-25-35-33-19-9-13-29-15-11-21-37(39(29)33)43(35)27-6-4-2/h8-15,18-25H,3-7,16-17,26-27H2,1-2H3/q+1

InChIKey

ZRDYGLALSUQYBP-UHFFFAOYSA-N

Compound name

1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole

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]+	584.29528	262.6
[M+Na]+	606.27722	269.2
[M-H]-	582.28072	270.3
[M+NH4]+	601.32182	271.1
[M+K]+	622.25116	250.0
[M+H-H2O]+	566.28526	251.2
[M+HCOO]-	628.28620	269.6
[M+CH3COO]-	642.30185	266.2
[M+Na-2H]-	604.26267	257.1
[M]+	583.28745	267.5
[M]-	583.28855	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.29528

262.6

[M+Na]+

606.27722

269.2

[M-H]-

582.28072

270.3

[M+NH4]+

601.32182

271.1

[M+K]+

622.25116

250.0

[M+H-H2O]+

566.28526

251.2

[M+HCOO]-

628.28620

269.6

[M+CH3COO]-

642.30185

266.2

[M+Na-2H]-

604.26267

257.1

[M]+

583.28745

267.5

[M]-

583.28855

267.5

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

913633-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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