PubChemLite - Exeporfinium (C44H50N6O2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCCOC1=CC=C(C=C1)C2=C3C=CC(=CC4=NC(=C(C5=CC=C(N5)C=C6C=CC2=N6)C7=CC=C(C=C7)OCCC[N+](C)(C)C)C=C4)N3

InChI

InChI=1S/C44H50N6O2/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3/q+2

InChIKey

KZTXNPVFWHWJSH-UHFFFAOYSA-N

Compound name

trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium

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]+	695.40682	251.9
[M+Na]+	717.38876	254.0
[M-H]-	693.39226	258.5
[M+NH4]+	712.43336	254.7
[M+K]+	733.36270	240.5
[M+H-H2O]+	677.39680	251.0
[M+HCOO]-	739.39774	263.4
[M+CH3COO]-	753.41339	262.4
[M+Na-2H]-	715.37421	257.9
[M]+	694.39899	259.4
[M]-	694.40009	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.40682

251.9

[M+Na]+

717.38876

254.0

[M-H]-

693.39226

258.5

[M+NH4]+

712.43336

254.7

[M+K]+

733.36270

240.5

[M+H-H2O]+

677.39680

251.0

[M+HCOO]-

739.39774

263.4

[M+CH3COO]-

753.41339

262.4

[M+Na-2H]-

715.37421

257.9

[M]+

694.39899

259.4

[M]-

694.40009

259.4

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

Exeporfinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe