CID 135495919

Nsc677430

Structural Information

Molecular Formula
C44H34N8O8S4
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)N)C8=CC=C(C=C8)S(=O)(=O)N)C=C4)C9=CC=C(C=C9)S(=O)(=O)N)N3)S(=O)(=O)N
InChI
InChI=1S/C44H34N8O8S4/c45-61(53,54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)62(46,55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)64(48,59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)63(47,57)58/h1-24,49,52H,(H2,45,53,54)(H2,46,55,56)(H2,47,57,58)(H2,48,59,60)
InChIKey
MCSATSZOJFSSDV-UHFFFAOYSA-N
Compound name
4-[10,15,20-tris(4-sulfamoylphenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.13824 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.14552 279.0
[M+Na]+ 953.12746 300.1
[M-H]- 929.13096 283.6
[M+NH4]+ 948.17206 287.8
[M+K]+ 969.10140 288.3
[M+H-H2O]+ 913.13550 260.4
[M+HCOO]- 975.13644 288.0
[M+CH3COO]- 989.15209 289.9
[M+Na-2H]- 951.11291 277.9
[M]+ 930.13769 327.0
[M]- 930.13879 327.0
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.