CID 153504

72924-08-4

Structural Information

Molecular Formula
C44H37N8
SMILES
CN1C=CC(=C2C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=C[N+](=CC=C9)C)C=C3)C=C1
InChI
InChI=1S/C44H37N8/c1-49-23-17-29(18-24-49)41-33-9-13-37(45-33)43(31-7-5-21-51(3)27-31)39-15-11-35(47-39)42(30-19-25-50(2)26-20-30)36-12-16-40(48-36)44(38-14-10-34(41)46-38)32-8-6-22-52(4)28-32/h5-28,45H,1-4H3/q+3
InChIKey
PAALEKSNXZULCN-UHFFFAOYSA-N
Compound name
5,15-bis(1-methylpyridin-1-ium-3-yl)-20-(1-methylpyridin-1-ium-4-yl)-10-(1-methylpyridin-4-ylidene)-21H-porphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

79
References

0
Patents

677.31415 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.32143 238.5
[M+Na]+ 700.30337 242.8
[M-H]- 676.30687 246.2
[M+NH4]+ 695.34797 235.8
[M+K]+ 716.27731 221.7
[M+H-H2O]+ 660.31141 234.2
[M+HCOO]- 722.31235 242.7
[M+CH3COO]- 736.32800 239.6
[M+Na-2H]- 698.28882 237.4
[M]+ 677.31360 237.6
[M]- 677.31470 237.6
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.