CID 71310025

Dtxsid80746030

Structural Information

Molecular Formula
C44H48N8
SMILES
C[N+]1=CC=C(C=C1)C2C3C=CC(N3)C(C4=CC=C(N4)C(C5C=CC(N5)C(C6=CC=C2N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=[N+](C=C9)C
InChI
InChI=1S/C44H48N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28,33,35,38,40-48H,1-4H3/q+4
InChIKey
PBDGHTFIXNWNDY-UHFFFAOYSA-N
Compound name
5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,4,5,10,11,14,15,20,21,22,23,24-dodecahydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

688.4002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.40748 231.7
[M+Na]+ 711.38942 231.5
[M-H]- 687.39292 235.6
[M+NH4]+ 706.43402 227.0
[M+K]+ 727.36336 206.7
[M+H-H2O]+ 671.39746 230.2
[M+HCOO]- 733.39840 228.9
[M+CH3COO]- 747.41405 230.1
[M+Na-2H]- 709.37487 231.5
[M]+ 688.39965 224.2
[M]- 688.40075 224.2
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.