CID 75134

Dtxsid8062238

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 299.5
[M+Na]+ 1091.1035 312.8
[M-H]- 1067.1070 300.5
[M+NH4]+ 1086.1481 305.1
[M+K]+ 1107.0775 296.8
[M+H-H2O]+ 1051.1116 286.9
[M+HCOO]- 1113.1125 305.1
[M+CH3COO]- 1127.1282 306.8
[M+Na-2H]- 1089.0890 317.2
[M]+ 1068.1138 339.1
[M]- 1068.1148 339.1
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