PubChemLite - 22112-84-1 (C44H34N8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)N)C8=CC=C(C=C8)N)C=C4)C9=CC=C(C=C9)N)N3)N

InChI

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

InChIKey

REPFNYFEIOZRLM-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(4-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	250.3
[M+Na]+	697.27987	267.1
[M+NH4]+	692.32447	256.7
[M+K]+	713.25381	263.8
[M-H]-	673.28337	261.5
[M+Na-2H]-	695.26532	257.1
[M]+	674.29010	256.0
[M]-	674.29120	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.29793

250.3

[M+Na]+

697.27987

267.1

[M+NH4]+

692.32447

256.7

[M+K]+

713.25381

263.8

[M-H]-

673.28337

261.5

[M+Na-2H]-

695.26532

257.1

[M]+

674.29010

256.0

[M]-

674.29120

256.0

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

22112-84-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe