PubChemLite - Schembl1715932 (C44H30N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=CC=C7O)O)C8=C(C=CC=C8O)O)C=C4)C9=C(C=CC=C9O)O)N3)O

InChI

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

InChIKey

WDQQGFZJAWWIHD-UHFFFAOYSA-N

Compound name

2-[10,15,20-tris(2,6-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]+	743.21364	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.

Schembl1715932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe