PubChemLite - 5,10,15,20-tetrakis(4-carboxymethyloxyphenyl)-21h,23h-porphine (C52H38N4O12)

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

InChI

InChI=1S/C52H38N4O12/c57-45(58)25-65-33-9-1-29(2-10-33)49-37-17-19-39(53-37)50(30-3-11-34(12-4-30)66-26-46(59)60)41-21-23-43(55-41)52(32-7-15-36(16-8-32)68-28-48(63)64)44-24-22-42(56-44)51(40-20-18-38(49)54-40)31-5-13-35(14-6-31)67-27-47(61)62/h1-24,53,56H,25-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)

InChIKey

GIHZJFIAJYZVFA-UHFFFAOYSA-N

Compound name

2-[4-[10,15,20-tris[4-(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic 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]+	911.25588	266.7
[M+Na]+	933.23782	280.8
[M-H]-	909.24132	270.1
[M+NH4]+	928.28242	272.3
[M+K]+	949.21176	270.2
[M+H-H2O]+	893.24586	242.6
[M+HCOO]-	955.24680	273.0
[M+CH3COO]-	969.26245	275.6
[M+Na-2H]-	931.22327	262.1
[M]+	910.24805	301.6
[M]-	910.24915	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.25588

266.7

[M+Na]+

933.23782

280.8

[M-H]-

909.24132

270.1

[M+NH4]+

928.28242

272.3

[M+K]+

949.21176

270.2

[M+H-H2O]+

893.24586

242.6

[M+HCOO]-

955.24680

273.0

[M+CH3COO]-

969.26245

275.6

[M+Na-2H]-

931.22327

262.1

[M]+

910.24805

301.6

[M]-

910.24915

301.6

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

5,10,15,20-tetrakis(4-carboxymethyloxyphenyl)-21h,23h-porphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe