PubChemLite - Tetra(2,6-dichloro-3-sulfonatophenyl)porphyrin (C44H22Cl8N4O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=C(C=CC(=C6Cl)S(=O)(=O)O)Cl)C7=C(C=CC(=C7Cl)S(=O)(=O)O)Cl)C8=C(C=CC(=C8Cl)S(=O)(=O)O)Cl)C=C3)C9=C(C=CC(=C9Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C44H22Cl8N4O12S4/c45-17-1-13-29(69(57,58)59)41(49)33(17)37-21-5-7-23(53-21)38(34-18(46)2-14-30(42(34)50)70(60,61)62)25-9-11-27(55-25)40(36-20(48)4-16-32(44(36)52)72(66,67)68)28-12-10-26(56-28)39(24-8-6-22(37)54-24)35-19(47)3-15-31(43(35)51)71(63,64)65/h1-16,53,56H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)

InChIKey

DNCQZZHCBJSQSG-UHFFFAOYSA-N

Compound name

2,4-dichloro-3-[10,15,20-tris(2,6-dichloro-3-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]+	1206.7699	224.4
[M+Na]+	1228.7518	241.4
[M-H]-	1204.7553	229.9
[M+NH4]+	1223.7964	231.9
[M+K]+	1244.7258	229.7
[M+H-H2O]+	1188.7599	216.7
[M+HCOO]-	1250.7608	233.6
[M+CH3COO]-	1264.7765	236.5
[M+Na-2H]-	1226.7373	230.3
[M]+	1205.7621	253.3
[M]-	1205.7631	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1206.7699

224.4

[M+Na]+

1228.7518

241.4

[M-H]-

1204.7553

229.9

[M+NH4]+

1223.7964

231.9

[M+K]+

1244.7258

229.7

[M+H-H2O]+

1188.7599

216.7

[M+HCOO]-

1250.7608

233.6

[M+CH3COO]-

1264.7765

236.5

[M+Na-2H]-

1226.7373

230.3

[M]+

1205.7621

253.3

[M]-

1205.7631

253.3

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

Tetra(2,6-dichloro-3-sulfonatophenyl)porphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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