PubChemLite - Schembl29408537 (C60H42N8)

Structural Information

Molecular Formula

SMILES

C1=CN(C=C1)C2=CC=C(C=C2)C3=C4C=CC(=C(C5=NC(=C(C6=CC=C(N6)C(=C7C=CC3=N7)C8=CC=C(C=C8)N9C=CC=C9)C1=CC=C(C=C1)N1C=CC=C1)C=C5)C1=CC=C(C=C1)N1C=CC=C1)N4

InChI

InChI=1S/C60H42N8/c1-2-34-65(33-1)45-17-9-41(10-18-45)57-49-25-27-51(61-49)58(42-11-19-46(20-12-42)66-35-3-4-36-66)53-29-31-55(63-53)60(44-15-23-48(24-16-44)68-39-7-8-40-68)56-32-30-54(64-56)59(52-28-26-50(57)62-52)43-13-21-47(22-14-43)67-37-5-6-38-67/h1-40,61,64H

InChIKey

OOIYKOFPITUEQY-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(4-pyrrol-1-ylphenyl)-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]+	875.36058	167.0
[M+Na]+	897.34252	171.2
[M-H]-	873.34602	189.5
[M+NH4]+	892.38712	166.1
[M+K]+	913.31646	170.9
[M+H-H2O]+	857.35056	167.0
[M+HCOO]-	919.35150	181.4
[M+CH3COO]-	933.36715	174.5
[M+Na-2H]-	895.32797	156.2
[M]+	874.35275	175.3
[M]-	874.35385	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.36058

167.0

[M+Na]+

897.34252

171.2

[M-H]-

873.34602

189.5

[M+NH4]+

892.38712

166.1

[M+K]+

913.31646

170.9

[M+H-H2O]+

857.35056

167.0

[M+HCOO]-

919.35150

181.4

[M+CH3COO]-

933.36715

174.5

[M+Na-2H]-

895.32797

156.2

[M]+

874.35275

175.3

[M]-

874.35385

175.3

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

Schembl29408537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe