CID 135524758

1-methyl-4-[2-(5,10,15,20-tetraphenyl-22,24-dihydro-porphin-2-yl)-vinyl]-pyridinium

Structural Information

Molecular Formula
C52H38N5
SMILES
C[N+]1=CC=C(C=C1)/C=C/C2=CC3=NC2=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC(=C3C7=CC=CC=C7)N6)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C52H37N5/c1-57-32-30-35(31-33-57)22-23-40-34-47-50(38-18-10-4-11-19-38)45-27-26-43(54-45)48(36-14-6-2-7-15-36)41-24-25-42(53-41)49(37-16-8-3-9-17-37)44-28-29-46(55-44)51(52(40)56-47)39-20-12-5-13-21-39/h2-34H,1H3,(H,53,54,55,56)/p+1
InChIKey
XCMBQWRKANNLHC-UHFFFAOYSA-O
Compound name
7-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.31274 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.320016 237.2
[M+Na]+ 755.301958 241.7
[M-H]- 731.305464 248.8
[M+NH4]+ 750.346563 235.3
[M+K]+ 771.275898 228.4
[M+H-H2O]+ 715.310000 230.3
[M+HCOO]- 777.310941 246.6
[M+CH3COO]- 791.326591 239.6
[M+Na-2H]- 753.287406 233.4
[M]+ 732.31219142 238.2
[M]- 732.31328858 238.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.