PubChemLite - Di-4-anepps (C28H37N2O3S)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CCCS(=O)(=O)O

InChI

InChI=1S/C28H36N2O3S/c1-3-5-17-30(18-6-4-2)28-13-12-26-22-25(10-11-27(26)23-28)9-8-24-14-19-29(20-15-24)16-7-21-34(31,32)33/h8-15,19-20,22-23H,3-7,16-18,21H2,1-2H3/p+1

InChIKey

HAPJROQJVSPKCJ-UHFFFAOYSA-O

Compound name

3-[4-[(E)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

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]+	482.25978	222.3
[M+Na]+	504.24172	225.7
[M-H]-	480.24522	226.9
[M+NH4]+	499.28632	229.1
[M+K]+	520.21566	212.8
[M+H-H2O]+	464.24976	214.3
[M+HCOO]-	526.25070	234.2
[M+CH3COO]-	540.26635	232.9
[M+Na-2H]-	502.22717	225.0
[M]+	481.25195	227.1
[M]-	481.25305	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.25978

222.3

[M+Na]+

504.24172

225.7

[M-H]-

480.24522

226.9

[M+NH4]+

499.28632

229.1

[M+K]+

520.21566

212.8

[M+H-H2O]+

464.24976

214.3

[M+HCOO]-

526.25070

234.2

[M+CH3COO]-

540.26635

232.9

[M+Na-2H]-

502.22717

225.0

[M]+

481.25195

227.1

[M]-

481.25305

227.1

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

Di-4-anepps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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