PubChemLite - Di-8-anepps (C36H53N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3/p+1

InChIKey

IXFSUSNUALIXLU-UHFFFAOYSA-O

Compound name

3-[4-[(E)-2-[6-(dioctylamino)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]+	594.38498	256.1
[M+Na]+	616.36692	255.5
[M-H]-	592.37042	258.8
[M+NH4]+	611.41152	258.0
[M+K]+	632.34086	241.1
[M+H-H2O]+	576.37496	246.3
[M+HCOO]-	638.37590	265.1
[M+CH3COO]-	652.39155	255.7
[M+Na-2H]-	614.35237	255.0
[M]+	593.37715	263.2
[M]-	593.37825	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.38498

256.1

[M+Na]+

616.36692

255.5

[M-H]-

592.37042

258.8

[M+NH4]+

611.41152

258.0

[M+K]+

632.34086

241.1

[M+H-H2O]+

576.37496

246.3

[M+HCOO]-

638.37590

265.1

[M+CH3COO]-

652.39155

255.7

[M+Na-2H]-

614.35237

255.0

[M]+

593.37715

263.2

[M]-

593.37825

263.2

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

Di-8-anepps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe