CID 135565648

Bmx-010

Structural Information

Molecular Formula
C48H45N8
SMILES
CCN\1C=CC=C/C1=C\2/C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7CC)C8=CC=CC=[N+]8CC)C=C4)C9=CC=CC=[N+]9CC)C=C3
InChI
InChI=1S/C48H45N8/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3/h9-32,49H,5-8H2,1-4H3/q+3
InChIKey
UFYHTAHVROOAOS-UHFFFAOYSA-N
Compound name
(15Z)-5,10,20-tris(1-ethylpyridin-1-ium-2-yl)-15-(1-ethylpyridin-2-ylidene)-21H-porphyrin
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

309
Patents

733.3767 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.38398 251.8
[M+Na]+ 756.36592 254.2
[M-H]- 732.36942 258.7
[M+NH4]+ 751.41052 246.9
[M+K]+ 772.33986 232.7
[M+H-H2O]+ 716.37396 246.7
[M+HCOO]- 778.37490 254.6
[M+CH3COO]- 792.39055 251.2
[M+Na-2H]- 754.35137 249.0
[M]+ 733.37615 251.3
[M]- 733.37725 251.3
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.