CID 75134

2184-11-4

Structural Information

Molecular Formula
C41H36N10O17S4
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)N5CCOCC5)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C(C=C(C=C8)OC)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H36N10O17S4/c1-66-25-5-9-29(31(19-25)69(54,55)56)47-49-35-33(71(60,61)62)17-21-15-23(3-7-27(21)37(35)52)42-39-44-40(46-41(45-39)51-11-13-68-14-12-51)43-24-4-8-28-22(16-24)18-34(72(63,64)65)36(38(28)53)50-48-30-10-6-26(67-2)20-32(30)70(57,58)59/h3-10,15-20,52-53H,11-14H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,42,43,44,45,46)
InChIKey
OVBFGXMDZZCWIT-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1068.1143 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.1216 289.6
[M+Na]+ 1091.1035 298.2
[M+NH4]+ 1086.1481 295.6
[M+K]+ 1107.0775 296.4
[M-H]- 1067.1070 291.5
[M+Na-2H]- 1089.0890 316.4
[M]+ 1068.1138 294.5
[M]- 1068.1148 294.5
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

patents stripe