PubChemLite - Schembl29441497 (C44H30N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H30N4O8/c49-33-13-1-21(17-37(33)53)41-25-5-7-27(45-25)42(22-2-14-34(50)38(54)18-22)29-9-11-31(47-29)44(24-4-16-36(52)40(56)20-24)32-12-10-30(48-32)43(28-8-6-26(41)46-28)23-3-15-35(51)39(55)19-23/h1-20,45,48-56H

InChIKey

ZDBRRAWBJQIPKT-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol

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]+	743.21364	256.9
[M+Na]+	765.19558	273.3
[M-H]-	741.19908	257.7
[M+NH4]+	760.24018	262.6
[M+K]+	781.16952	265.0
[M+H-H2O]+	725.20362	234.8
[M+HCOO]-	787.20456	263.5
[M+CH3COO]-	801.22021	266.3
[M+Na-2H]-	763.18103	250.4
[M]+	742.20581	287.1
[M]-	742.20691	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.21364

256.9

[M+Na]+

765.19558

273.3

[M-H]-

741.19908

257.7

[M+NH4]+

760.24018

262.6

[M+K]+

781.16952

265.0

[M+H-H2O]+

725.20362

234.8

[M+HCOO]-

787.20456

263.5

[M+CH3COO]-

801.22021

266.3

[M+Na-2H]-

763.18103

250.4

[M]+

742.20581

287.1

[M]-

742.20691

287.1

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

Schembl29441497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe