CID 135508778

126157-75-3

Structural Information

Molecular Formula
C44H34N6
SMILES
C[N+]1=CC=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=C[N+](=CC=C8)C)C=C4)C9=CC=CC=C9)N3
InChI
InChI=1S/C44H34N6/c1-49-25-9-15-31(27-49)43-37-21-17-33(45-37)41(29-11-5-3-6-12-29)35-19-23-39(47-35)44(32-16-10-26-50(2)28-32)40-24-20-36(48-40)42(30-13-7-4-8-14-30)34-18-22-38(43)46-34/h3-28,45,48H,1-2H3/q+2
InChIKey
FQVIAENMRXVJFH-UHFFFAOYSA-N
Compound name
5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-diphenyl-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2845 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.29178 227.8
[M+Na]+ 669.27372 234.0
[M-H]- 645.27722 237.1
[M+NH4]+ 664.31832 228.4
[M+K]+ 685.24766 217.0
[M+H-H2O]+ 629.28176 223.7
[M+HCOO]- 691.28270 237.3
[M+CH3COO]- 705.29835 231.3
[M+Na-2H]- 667.25917 228.2
[M]+ 646.28395 229.8
[M]- 646.28505 229.8
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.