CID 135493894

Nsc677432

Structural Information

Molecular Formula
C60H66N8O8S4
SMILES
CCCCNS(=O)(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)NCCCC)C8=CC=C(C=C8)S(=O)(=O)NCCCC)C=C4)C9=CC=C(C=C9)S(=O)(=O)NCCCC)N3
InChI
InChI=1S/C60H66N8O8S4/c1-5-9-37-61-77(69,70)45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)78(71,72)62-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)80(75,76)64-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)79(73,74)63-39-11-7-3/h13-36,61-65,68H,5-12,37-40H2,1-4H3
InChIKey
AGAXIOFHTVKFQL-UHFFFAOYSA-N
Compound name
N-butyl-4-[10,15,20-tris[4-(butylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1154.3887 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.3960 310.6
[M+Na]+ 1177.3779 332.0
[M-H]- 1153.3814 315.6
[M+NH4]+ 1172.4225 319.3
[M+K]+ 1193.3519 317.3
[M+H-H2O]+ 1137.3860 291.5
[M+HCOO]- 1199.3869 318.8
[M+CH3COO]- 1213.4026 320.0
[M+Na-2H]- 1175.3634 311.3
[M]+ 1154.3882 358.5
[M]- 1154.3892 358.5
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.