PubChemLite - 1296211-78-3 (C42H54N4O2)

Structural Information

Molecular Formula

SMILES

CCCC[N+](C)(C)CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C[N+](C)(C)CCCC

InChI

InChI=1S/C42H52N4O2/c1-7-9-29-45(3,4)31-35-13-21-37(22-14-35)41(47)43-39-25-17-33(18-26-39)11-12-34-19-27-40(28-20-34)44-42(48)38-23-15-36(16-24-38)32-46(5,6)30-10-8-2/h11-28H,7-10,29-32H2,1-6H3/p+2/b12-11+

InChIKey

XOZIUQQPXLDHRM-VAWYXSNFSA-P

Compound name

butyl-[[4-[[4-[(E)-2-[4-[[4-[[butyl(dimethyl)azaniumyl]methyl]benzoyl]amino]phenyl]ethenyl]phenyl]carbamoyl]phenyl]methyl]-dimethylazanium

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]+	647.43198	268.6
[M+Na]+	669.41392	265.2
[M-H]-	645.41742	280.2
[M+NH4]+	664.45852	267.7
[M+K]+	685.38786	247.8
[M+H-H2O]+	629.42196	259.1
[M+HCOO]-	691.42290	285.9
[M+CH3COO]-	705.43855	271.5
[M+Na-2H]-	667.39937	271.6
[M]+	646.42415	268.2
[M]-	646.42525	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.43198

268.6

[M+Na]+

669.41392

265.2

[M-H]-

645.41742

280.2

[M+NH4]+

664.45852

267.7

[M+K]+

685.38786

247.8

[M+H-H2O]+

629.42196

259.1

[M+HCOO]-

691.42290

285.9

[M+CH3COO]-

705.43855

271.5

[M+Na-2H]-

667.39937

271.6

[M]+

646.42415

268.2

[M]-

646.42525

268.2

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

1296211-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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