CID 16131134

Einecs 225-040-8

Structural Information

Molecular Formula
C54H48Cl2N8O14S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)NCCNS(=O)(=O)C2=CC(=C(C=C2)OC)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC(=C(C=C5OC)OC)Cl)O)N=NC6=C(C(=CC7=CC=CC=C76)C(=O)NC8=CC(=C(C=C8OC)OC)Cl)O
InChI
InChI=1S/C54H48Cl2N8O14S2/c1-73-43-17-15-31(23-41(43)61-63-49-33-13-9-7-11-29(33)21-35(51(49)65)53(67)59-39-25-37(55)45(75-3)27-47(39)77-5)79(69,70)57-19-20-58-80(71,72)32-16-18-44(74-2)42(24-32)62-64-50-34-14-10-8-12-30(34)22-36(52(50)66)54(68)60-40-26-38(56)46(76-4)28-48(40)78-6/h7-18,21-28,57-58,65-66H,19-20H2,1-6H3,(H,59,67)(H,60,68)
InChIKey
YOLKTTLSAVGHGI-UHFFFAOYSA-N
Compound name
N-(5-chloro-2,4-dimethoxyphenyl)-4-[[5-[2-[[3-[[3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethylsulfamoyl]-2-methoxyphenyl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1166.2108 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.2181 308.3
[M+Na]+ 1189.2000 322.4
[M-H]- 1165.2035 315.9
[M+NH4]+ 1184.2446 316.3
[M+K]+ 1205.1740 308.2
[M+H-H2O]+ 1149.2081 292.8
[M+HCOO]- 1211.2090 316.1
[M+CH3COO]- 1225.2247 317.7
[M+Na-2H]- 1187.1855 342.9
[M]+ 1166.2103 356.6
[M]- 1166.2113 356.6
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.