PubChemLite - Tetrakis(o-aminophenyl)porphyrin (C44H34N8)

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=C7N)C8=CC=CC=C8N)C=C4)C9=CC=CC=C9N)N3)N

InChI

InChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2

InChIKey

FDJUBNCEVCSIAV-UHFFFAOYSA-N

Compound name

2-[10,15,20-tris(2-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline

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]+	675.29793	209.0
[M+Na]+	697.27987	216.3
[M-H]-	673.28337	220.5
[M+NH4]+	692.32447	211.4
[M+K]+	713.25381	210.1
[M+H-H2O]+	657.28791	205.8
[M+HCOO]-	719.28885	224.9
[M+CH3COO]-	733.30450	214.9
[M+Na-2H]-	695.26532	209.7
[M]+	674.29010	211.1
[M]-	674.29120	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.29793

209.0

[M+Na]+

697.27987

216.3

[M-H]-

673.28337

220.5

[M+NH4]+

692.32447

211.4

[M+K]+

713.25381

210.1

[M+H-H2O]+

657.28791

205.8

[M+HCOO]-

719.28885

224.9

[M+CH3COO]-

733.30450

214.9

[M+Na-2H]-

695.26532

209.7

[M]+

674.29010

211.1

[M]-

674.29120

211.1

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

Tetrakis(o-aminophenyl)porphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe