CID 16129816

Nsc681456

Structural Information

Molecular Formula
C68H50N8O8S4
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C3=C4C=CC(=C(C5=NC(=C(C6=CC=C(N6)C(=C7C=CC3=N7)C8=CC=C(C=C8)S(=O)(=O)NC9=CC=CC=C9)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=C1)C=C5)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=C1)N4
InChI
InChI=1S/C68H50N8O8S4/c77-85(78,73-49-13-5-1-6-14-49)53-29-21-45(22-30-53)65-57-37-39-59(69-57)66(46-23-31-54(32-24-46)86(79,80)74-50-15-7-2-8-16-50)61-41-43-63(71-61)68(48-27-35-56(36-28-48)88(83,84)76-52-19-11-4-12-20-52)64-44-42-62(72-64)67(60-40-38-58(65)70-60)47-25-33-55(34-26-47)87(81,82)75-51-17-9-3-10-18-51/h1-44,69,72-76H
InChIKey
OYXDAAHXOLWHHI-UHFFFAOYSA-N
Compound name
N-phenyl-4-[10,15,20-tris[4-(phenylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1234.2634 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.2707 286.2
[M+Na]+ 1257.2526 308.5
[M-H]- 1233.2561 294.1
[M+NH4]+ 1252.2972 296.3
[M+K]+ 1273.2266 294.7
[M+H-H2O]+ 1217.2607 267.8
[M+HCOO]- 1279.2616 296.3
[M+CH3COO]- 1293.2773 297.7
[M+Na-2H]- 1255.2381 291.4
[M]+ 1234.2629 339.7
[M]- 1234.2639 339.7
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.