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]+ 733.32002 237.2
[M+Na]+ 755.30196 241.7
[M-H]- 731.30546 248.8
[M+NH4]+ 750.34656 235.3
[M+K]+ 771.27590 228.4
[M+H-H2O]+ 715.31000 230.3
[M+HCOO]- 777.31094 246.6
[M+CH3COO]- 791.32659 239.6
[M+Na-2H]- 753.28741 233.4
[M]+ 732.31219 238.2
[M]- 732.31329 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.