PubChemLite - 4,4',4''-(20-phenylporphyrin-5,10,15-triyl)tribenzoic acid (C47H30N4O6)

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

InChI

InChI=1S/C47H30N4O6/c52-45(53)30-12-6-27(7-13-30)42-35-20-18-33(48-35)41(26-4-2-1-3-5-26)34-19-21-36(49-34)43(28-8-14-31(15-9-28)46(54)55)38-23-25-40(51-38)44(39-24-22-37(42)50-39)29-10-16-32(17-11-29)47(56)57/h1-25,48,51H,(H,52,53)(H,54,55)(H,56,57)

InChIKey

QPDSWEHRIINIFR-UHFFFAOYSA-N

Compound name

4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic 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]+	747.22383	229.3
[M+Na]+	769.20577	232.0
[M-H]-	745.20927	238.4
[M+NH4]+	764.25037	226.7
[M+K]+	785.17971	230.1
[M+H-H2O]+	729.21381	226.6
[M+HCOO]-	791.21475	236.0
[M+CH3COO]-	805.23040	232.2
[M+Na-2H]-	767.19122	244.5
[M]+	746.21600	233.8
[M]-	746.21710	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.22383

229.3

[M+Na]+

769.20577

232.0

[M-H]-

745.20927

238.4

[M+NH4]+

764.25037

226.7

[M+K]+

785.17971

230.1

[M+H-H2O]+

729.21381

226.6

[M+HCOO]-

791.21475

236.0

[M+CH3COO]-

805.23040

232.2

[M+Na-2H]-

767.19122

244.5

[M]+

746.21600

233.8

[M]-

746.21710

233.8

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

4,4',4''-(20-phenylporphyrin-5,10,15-triyl)tribenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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