CID 175106

Einecs 276-758-3

Structural Information

Molecular Formula
C54H50N8O12S2
SMILES
CCOC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)NCCNS(=O)(=O)C5=CC(=C(C=C5)OC)N=NC6=C(C(=CC7=CC=CC=C76)C(=O)NC8=CC=C(C=C8)OCC)O)OC
InChI
InChI=1S/C54H50N8O12S2/c1-5-73-37-19-15-35(16-20-37)57-53(65)43-29-33-11-7-9-13-41(33)49(51(43)63)61-59-45-31-39(23-25-47(45)71-3)75(67,68)55-27-28-56-76(69,70)40-24-26-48(72-4)46(32-40)60-62-50-42-14-10-8-12-34(42)30-44(52(50)64)54(66)58-36-17-21-38(22-18-36)74-6-2/h7-26,29-32,55-56,63-64H,5-6,27-28H2,1-4H3,(H,57,65)(H,58,66)
InChIKey
DDDSUFDAAPUMSW-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-4-[[5-[2-[[3-[[3-[(4-ethoxyphenyl)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

18
Patents

1066.299 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.3063 323.9
[M+Na]+ 1089.2882 337.2
[M-H]- 1065.2917 330.4
[M+NH4]+ 1084.3328 331.4
[M+K]+ 1105.2622 324.2
[M+H-H2O]+ 1049.2963 305.6
[M+HCOO]- 1111.2972 330.8
[M+CH3COO]- 1125.3129 332.1
[M+Na-2H]- 1087.2737 354.9
[M]+ 1066.2985 374.3
[M]- 1066.2995 374.3
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

patents stripe