PubChemLite - Schembl499168 (C52H46N4O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=C(C=C7)OC)OC)C8=CC(=C(C=C8)OC)OC)C=C4)C9=CC(=C(C=C9)OC)OC)N3)OC

InChI

InChI=1S/C52H46N4O8/c1-57-41-21-9-29(25-45(41)61-5)49-33-13-15-35(53-33)50(30-10-22-42(58-2)46(26-30)62-6)37-17-19-39(55-37)52(32-12-24-44(60-4)48(28-32)64-8)40-20-18-38(56-40)51(36-16-14-34(49)54-36)31-11-23-43(59-3)47(27-31)63-7/h9-28,53,56H,1-8H3

InChIKey

YANDMGSAMLTJFY-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(3,4-dimethoxyphenyl)-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]+	855.33882	267.7
[M+Na]+	877.32076	271.7
[M-H]-	853.32426	279.8
[M+NH4]+	872.36536	263.5
[M+K]+	893.29470	272.1
[M+H-H2O]+	837.32880	262.2
[M+HCOO]-	899.32974	277.5
[M+CH3COO]-	913.34539	286.3
[M+Na-2H]-	875.30621	271.3
[M]+	854.33099	308.1
[M]-	854.33209	308.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.33882

267.7

[M+Na]+

877.32076

271.7

[M-H]-

853.32426

279.8

[M+NH4]+

872.36536

263.5

[M+K]+

893.29470

272.1

[M+H-H2O]+

837.32880

262.2

[M+HCOO]-

899.32974

277.5

[M+CH3COO]-

913.34539

286.3

[M+Na-2H]-

875.30621

271.3

[M]+

854.33099

308.1

[M]-

854.33209

308.1

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

Schembl499168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe