PubChemLite - Meso-tetrakis(2-n-methylpyridyl)porphine (C44H38N8)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3

InChI

InChI=1S/C44H37N8/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/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1

InChIKey

ABCGFHPGHXSVKI-UHFFFAOYSA-O

Compound name

5,10,15,20-tetrakis(1-methylpyridin-1-ium-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]+	679.32924	236.2
[M+Na]+	701.31118	240.5
[M-H]-	677.31468	243.9
[M+NH4]+	696.35578	232.9
[M+K]+	717.28512	216.5
[M+H-H2O]+	661.31922	234.1
[M+HCOO]-	723.32016	241.4
[M+CH3COO]-	737.33581	237.2
[M+Na-2H]-	699.29663	239.8
[M]+	678.32141	236.9
[M]-	678.32251	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.32924

236.2

[M+Na]+

701.31118

240.5

[M-H]-

677.31468

243.9

[M+NH4]+

696.35578

232.9

[M+K]+

717.28512

216.5

[M+H-H2O]+

661.31922

234.1

[M+HCOO]-

723.32016

241.4

[M+CH3COO]-

737.33581

237.2

[M+Na-2H]-

699.29663

239.8

[M]+

678.32141

236.9

[M]-

678.32251

236.9

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

Meso-tetrakis(2-n-methylpyridyl)porphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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