CID 135564820

Bmx-001

Structural Information

Molecular Formula
C64H77N8O4
SMILES
CCCCOCCN\1C=CC=C/C1=C\2/C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7CCOCCCC)C8=CC=CC=[N+]8CCOCCCC)C=C4)C9=CC=CC=[N+]9CCOCCCC)C=C3
InChI
InChI=1S/C64H77N8O4/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3/h13-36,65H,5-12,37-48H2,1-4H3/q+3
InChIKey
NFLJEEPLGMQMRL-UHFFFAOYSA-N
Compound name
(15Z)-5,10,20-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-15-[1-(2-butoxyethyl)-2-pyridinylidene]-21H-porphyrin
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1021.60675 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.614026 301.1
[M+Na]+ 1044.595968 293.6
[M-H]- 1020.599474 305.2
[M+NH4]+ 1039.640573 285.2
[M+K]+ 1060.569908 274.9
[M+H-H2O]+ 1004.604010 293.8
[M+HCOO]- 1066.604951 298.5
[M+CH3COO]- 1080.620601 294.7
[M+Na-2H]- 1042.581416 295.1
[M]+ 1021.60620142 305.8
[M]- 1021.60729858 305.8
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.