CID 135850913

127617-94-1

Structural Information

Molecular Formula
C47H43N8
SMILES
CN1C=CC(=C2C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=C(C=C9)[N+](C)(C)C)C=C3)C=C1
InChI
InChI=1S/C47H43N8/c1-52-25-19-32(20-26-52)45-38-13-11-36(48-38)44(31-7-9-35(10-8-31)55(4,5)6)37-12-14-39(49-37)46(33-21-27-53(2)28-22-33)41-16-18-43(51-41)47(42-17-15-40(45)50-42)34-23-29-54(3)30-24-34/h7-30,50H,1-6H3/q+3
InChIKey
QDQVKCONYYOEEP-UHFFFAOYSA-N
Compound name
[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.3611 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.36838 247.0
[M+Na]+ 742.35032 249.6
[M-H]- 718.35382 256.1
[M+NH4]+ 737.39492 244.2
[M+K]+ 758.32426 229.3
[M+H-H2O]+ 702.35836 243.3
[M+HCOO]- 764.35930 251.7
[M+CH3COO]- 778.37495 247.7
[M+Na-2H]- 740.33577 248.0
[M]+ 719.36055 246.4
[M]- 719.36165 246.4
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.