Schembl29441486 (C44H30N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O)O)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7)O)O)C8=C(C=C(C=C8)O)O)C=C4)C9=C(C=C(C=C9)O)O)N3

InChI

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

InChIKey

BEIQMFVQBLMXFZ-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(2,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-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]+	743.213636	256.9
[M+Na]+	765.195578	273.3
[M-H]-	741.199084	257.7
[M+NH4]+	760.240183	262.6
[M+K]+	781.169518	265.0
[M+H-H2O]+	725.203620	234.8
[M+HCOO]-	787.204561	263.5
[M+CH3COO]-	801.220211	266.3
[M+Na-2H]-	763.181026	250.4
[M]+	742.20581142	287.1
[M]-	742.20690858	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.213636

256.9

[M+Na]+

765.195578

273.3

[M-H]-

741.199084

257.7

[M+NH4]+

760.240183

262.6

[M+K]+

781.169518

265.0

[M+H-H2O]+

725.203620

234.8

[M+HCOO]-

787.204561

263.5

[M+CH3COO]-

801.220211

266.3

[M+Na-2H]-

763.181026

250.4

[M]+

742.20581142

287.1

[M]-

742.20690858

287.1

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

Schembl29441486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe