CID 170920834

Cu-tpps4

Structural Information

Molecular Formula
C44H30N4O12S4
SMILES
C1C=C2C(=C3C=CC(=N3)C(=C4C=CC(=N4)C(C5=NC(=C(C1=N2)C6=CC=C(C=C6)S(=O)(=O)O)C=C5)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O
InChI
InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-23,42H,24H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
GLUUTVJEHJICFS-UHFFFAOYSA-N
Compound name
4-[10,15,20-tris(4-sulfophenyl)-5,12-dihydroporphyrin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

934.0743 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.08158 259.6
[M+Na]+ 957.06352 280.1
[M-H]- 933.06702 264.2
[M+NH4]+ 952.10812 267.5
[M+K]+ 973.03746 264.9
[M+H-H2O]+ 917.07156 241.8
[M+HCOO]- 979.07250 268.4
[M+CH3COO]- 993.08815 270.9
[M+Na-2H]- 955.04897 252.9
[M]+ 934.07375 297.5
[M]- 934.07485 297.5
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.