CID 135565277

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
(15E)-5,10,20-tris[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-15-[1-(2-butoxyethyl)pyridin-2-ylidene]-21H-porphyrin
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

1021.60675 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.6140 301.1
[M+Na]+ 1044.5960 293.6
[M-H]- 1020.5995 305.2
[M+NH4]+ 1039.6406 285.2
[M+K]+ 1060.5699 274.9
[M+H-H2O]+ 1004.6040 293.8
[M+HCOO]- 1066.6050 298.5
[M+CH3COO]- 1080.6206 294.7
[M+Na-2H]- 1042.5814 295.1
[M]+ 1021.6062 305.8
[M]- 1021.6073 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.