PubChemLite - 5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate) (C44H42N8)

Structural Information

Molecular Formula

SMILES

CN1CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CCN(C=C7)C)C8=CCN(C=C8)C)C=C4)C9=CCN(C=C9)C)N3

InChI

InChI=1S/C44H42N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-21,23,25,27,45,48H,22,24,26,28H2,1-4H3

InChIKey

FRDRBZVVFVGENG-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin

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]+	683.36058	230.7
[M+Na]+	705.34252	237.3
[M-H]-	681.34602	237.2
[M+NH4]+	700.38712	228.8
[M+K]+	721.31646	228.4
[M+H-H2O]+	665.35056	222.2
[M+HCOO]-	727.35150	234.6
[M+CH3COO]-	741.36715	233.1
[M+Na-2H]-	703.32797	221.1
[M]+	682.35275	231.7
[M]-	682.35385	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.36058

230.7

[M+Na]+

705.34252

237.3

[M-H]-

681.34602

237.2

[M+NH4]+

700.38712

228.8

[M+K]+

721.31646

228.4

[M+H-H2O]+

665.35056

222.2

[M+HCOO]-

727.35150

234.6

[M+CH3COO]-

741.36715

233.1

[M+Na-2H]-

703.32797

221.1

[M]+

682.35275

231.7

[M]-

682.35385

231.7

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

5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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