CID 49561

Chembl1207607

Structural Information

Molecular Formula
C44H30N4O12S4
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)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)N3)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/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
YAVMDSYMZGJNES-UHFFFAOYSA-N
Compound name
4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

327
References

62
Patents

934.0743 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.08158 282.5
[M+Na]+ 957.06352 293.0
[M+NH4]+ 952.10812 287.7
[M+K]+ 973.03746 290.8
[M-H]- 933.06702 284.7
[M+Na-2H]- 955.04897 291.7
[M]+ 934.07375 286.6
[M]- 934.07485 286.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe