PubChemLite - 1135933-71-9 (C43H51N2O2)

Structural Information

Molecular Formula

SMILES

CCCCN\1C2=C3C(=C(C=C2)OCCCC)C=CC=C3/C1=C/C=C/C=C/C4=[N+](C5=C6C4=CC=CC6=C(C=C5)OCCCC)CCCC

InChI

InChI=1S/C43H51N2O2/c1-5-9-28-44-36(32-18-16-20-34-40(46-30-11-7-3)26-24-38(44)42(32)34)22-14-13-15-23-37-33-19-17-21-35-41(47-31-12-8-4)27-25-39(43(33)35)45(37)29-10-6-2/h13-27H,5-12,28-31H2,1-4H3/q+1

InChIKey

AQMDLLYEXVFEFC-UHFFFAOYSA-N

Compound name

(2Z)-6-butoxy-2-[(2E,4E)-5-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-butylbenzo[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]+	628.40238	278.9
[M+Na]+	650.38432	283.5
[M-H]-	626.38782	283.9
[M+NH4]+	645.42892	285.3
[M+K]+	666.35826	266.3
[M+H-H2O]+	610.39236	268.0
[M+HCOO]-	672.39330	291.1
[M+CH3COO]-	686.40895	265.5
[M+Na-2H]-	648.36977	273.5
[M]+	627.39455	290.1
[M]-	627.39565	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.40238

278.9

[M+Na]+

650.38432

283.5

[M-H]-

626.38782

283.9

[M+NH4]+

645.42892

285.3

[M+K]+

666.35826

266.3

[M+H-H2O]+

610.39236

268.0

[M+HCOO]-

672.39330

291.1

[M+CH3COO]-

686.40895

265.5

[M+Na-2H]-

648.36977

273.5

[M]+

627.39455

290.1

[M]-

627.39565

290.1

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

1135933-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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