CID 136274489

Dtxsid90890290

Structural Information

Molecular Formula
C29H26ClN7O13S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)Cl)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H26ClN7O13S4/c1-2-51(39,40)12-11-50-10-9-31-28-33-27(30)34-29(35-28)32-21-15-18(52(41,42)43)13-17-14-22(53(44,45)46)24(25(38)23(17)21)37-36-20-8-7-16-5-3-4-6-19(16)26(20)54(47,48)49/h2-8,13-15,38H,1,9-12H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35)
InChIKey
WCBTUUOHVGMSLY-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-(2-ethenylsulfonylethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

843.016 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.02328 235.1
[M+Na]+ 866.00522 243.2
[M+NH4]+ 861.04982 239.9
[M+K]+ 881.97916 241.5
[M-H]- 842.00872 234.6
[M+Na-2H]- 863.99067 259.8
[M]+ 843.01545 238.1
[M]- 843.01655 238.1
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

No patent data available for this compound.