PubChemLite - Tpps3 (C44H30N4O9S3)

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=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3

InChI

InChI=1S/C44H30N4O9S3/c49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57/h1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)

InChIKey

GMAZPPRNEQLIIU-UHFFFAOYSA-N

Compound name

4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

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]+	855.12478	259.7
[M+Na]+	877.10672	280.2
[M-H]-	853.11022	263.9
[M+NH4]+	872.15132	267.6
[M+K]+	893.08066	266.1
[M+H-H2O]+	837.11476	239.7
[M+HCOO]-	899.11570	268.4
[M+CH3COO]-	913.13135	271.0
[M+Na-2H]-	875.09217	251.5
[M]+	854.11695	298.6
[M]-	854.11805	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.12478

259.7

[M+Na]+

877.10672

280.2

[M-H]-

853.11022

263.9

[M+NH4]+

872.15132

267.6

[M+K]+

893.08066

266.1

[M+H-H2O]+

837.11476

239.7

[M+HCOO]-

899.11570

268.4

[M+CH3COO]-

913.13135

271.0

[M+Na-2H]-

875.09217

251.5

[M]+

854.11695

298.6

[M]-

854.11805

298.6

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

Tpps3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe