PubChemLite - 460337-33-1 (C42H44ClN2)

Structural Information

Molecular Formula

SMILES

CCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCCC(=C4Cl)/C=C/C5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CC)(C)C

InChI

InChI=1S/C42H44ClN2/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2/h9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3/q+1

InChIKey

OYVKEIIHSIVUMC-UHFFFAOYSA-N

Compound name

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]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]+	612.32658	270.0
[M+Na]+	634.30852	279.3
[M-H]-	610.31202	279.6
[M+NH4]+	629.35312	281.3
[M+K]+	650.28246	259.8
[M+H-H2O]+	594.31656	257.4
[M+HCOO]-	656.31750	275.0
[M+CH3COO]-	670.33315	273.9
[M+Na-2H]-	632.29397	262.5
[M]+	611.31875	272.1
[M]-	611.31985	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.32658

270.0

[M+Na]+

634.30852

279.3

[M-H]-

610.31202

279.6

[M+NH4]+

629.35312

281.3

[M+K]+

650.28246

259.8

[M+H-H2O]+

594.31656

257.4

[M+HCOO]-

656.31750

275.0

[M+CH3COO]-

670.33315

273.9

[M+Na-2H]-

632.29397

262.5

[M]+

611.31875

272.1

[M]-

611.31985

272.1

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

460337-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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