PubChemLite - 5-(p-chlorophenyl)-10,15,20-tri(4-carboxyphenyl)porphine (C47H29ClN4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=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)Cl)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O

InChI

InChI=1S/C47H29ClN4O6/c48-32-15-13-28(14-16-32)44-39-23-21-37(51-39)42(26-3-9-30(10-4-26)46(55)56)35-19-17-33(49-35)41(25-1-7-29(8-2-25)45(53)54)34-18-20-36(50-34)43(38-22-24-40(44)52-38)27-5-11-31(12-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)

InChIKey

QLMVLAQVSYREKS-UHFFFAOYSA-N

Compound name

4-[10,20-bis(4-carboxyphenyl)-15-(4-chlorophenyl)-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]+	781.18483	237.4
[M+Na]+	803.16677	241.7
[M-H]-	779.17027	246.7
[M+NH4]+	798.21137	234.8
[M+K]+	819.14071	239.7
[M+H-H2O]+	763.17481	234.7
[M+HCOO]-	825.17575	240.3
[M+CH3COO]-	839.19140	240.2
[M+Na-2H]-	801.15222	237.9
[M]+	780.17700	245.1
[M]-	780.17810	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.18483

237.4

[M+Na]+

803.16677

241.7

[M-H]-

779.17027

246.7

[M+NH4]+

798.21137

234.8

[M+K]+

819.14071

239.7

[M+H-H2O]+

763.17481

234.7

[M+HCOO]-

825.17575

240.3

[M+CH3COO]-

839.19140

240.2

[M+Na-2H]-

801.15222

237.9

[M]+

780.17700

245.1

[M]-

780.17810

245.1

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

5-(p-chlorophenyl)-10,15,20-tri(4-carboxyphenyl)porphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe