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 244.3
[M+Na]+ 866.00522 257.9
[M-H]- 842.00872 244.0
[M+NH4]+ 861.04982 249.7
[M+K]+ 881.97916 241.2
[M+H-H2O]+ 826.01326 231.8
[M+HCOO]- 888.01420 251.1
[M+CH3COO]- 902.02985 254.3
[M+Na-2H]- 863.99067 259.6
[M]+ 843.01545 279.2
[M]- 843.01655 279.2
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.