CID 172408

69458-20-4

Structural Information

Molecular Formula
C56H62N8
SMILES
C[N+](C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)[N+](C)(C)C)C8=CC=C(C=C8)[N+](C)(C)C)C9=CC=C(C=C9)[N+](C)(C)C)N3
InChI
InChI=1S/C56H62N8/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9/h13-36,57-58H,1-12H3/q+4
InChIKey
AEJNFCOVODEUGF-UHFFFAOYSA-N
Compound name
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.50977 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.51705 261.8
[M+Na]+ 869.49899 259.8
[M-H]- 845.50249 274.3
[M+NH4]+ 864.54359 258.6
[M+K]+ 885.47293 240.3
[M+H-H2O]+ 829.50703 261.9
[M+HCOO]- 891.50797 269.1
[M+CH3COO]- 905.52362 280.7
[M+Na-2H]- 867.48444 274.1
[M]+ 846.50922 263.9
[M]- 846.51032 263.9
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.