PubChemLite - 4-(10,15,20-triphenylporphyrin-5-yl)phenol (C44H30N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45,48-49H

InChIKey

QMONKZRPMBDZDY-UHFFFAOYSA-N

Compound name

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenol

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]+	631.24922	214.3
[M+Na]+	653.23116	221.9
[M-H]-	629.23466	224.4
[M+NH4]+	648.27576	218.1
[M+K]+	669.20510	214.3
[M+H-H2O]+	613.23920	209.0
[M+HCOO]-	675.24014	226.8
[M+CH3COO]-	689.25579	219.9
[M+Na-2H]-	651.21661	211.6
[M]+	630.24139	217.4
[M]-	630.24249	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.24922

214.3

[M+Na]+

653.23116

221.9

[M-H]-

629.23466

224.4

[M+NH4]+

648.27576

218.1

[M+K]+

669.20510

214.3

[M+H-H2O]+

613.23920

209.0

[M+HCOO]-

675.24014

226.8

[M+CH3COO]-

689.25579

219.9

[M+Na-2H]-

651.21661

211.6

[M]+

630.24139

217.4

[M]-

630.24249

217.4

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

4-(10,15,20-triphenylporphyrin-5-yl)phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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