PubChemLite - Rh 421 (C29H43N2O3S)

Structural Information

Molecular Formula

SMILES

CCCCCN(CCCCC)C1=CC=C(C=C1)/C=C/C=C/C2=CC=[N+](C=C2)CCCCS(=O)(=O)O

InChI

InChI=1S/C29H42N2O3S/c1-3-5-9-22-31(23-10-6-4-2)29-17-15-27(16-18-29)13-7-8-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-8,13-20,24-25H,3-6,9-12,21-23,26H2,1-2H3/p+1

InChIKey

URNCTMHGJQSLOC-UHFFFAOYSA-O

Compound name

4-[4-[(1E,3E)-4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-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]+	500.30672	229.2
[M+Na]+	522.28866	230.6
[M-H]-	498.29216	232.3
[M+NH4]+	517.33326	234.3
[M+K]+	538.26260	216.9
[M+H-H2O]+	482.29670	220.9
[M+HCOO]-	544.29764	241.4
[M+CH3COO]-	558.31329	235.3
[M+Na-2H]-	520.27411	228.7
[M]+	499.29889	234.4
[M]-	499.29999	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.30672

229.2

[M+Na]+

522.28866

230.6

[M-H]-

498.29216

232.3

[M+NH4]+

517.33326

234.3

[M+K]+

538.26260

216.9

[M+H-H2O]+

482.29670

220.9

[M+HCOO]-

544.29764

241.4

[M+CH3COO]-

558.31329

235.3

[M+Na-2H]-

520.27411

228.7

[M]+

499.29889

234.4

[M]-

499.29999

234.4

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

Rh 421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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