CID 136180125

Dtxsid10890479

Structural Information

Molecular Formula
C25H25FN8O13S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=CC(=C(C=C2)N=NC3=C(C(=CC4=CC(=CC(=C43)O)S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C25H25FN8O13S4/c1-2-48(36,37)8-7-47-6-5-28-24-30-23(26)31-25(32-24)29-14-3-4-16(18(11-14)50(41,42)43)33-34-22-20-13(10-19(21(22)27)51(44,45)46)9-15(12-17(20)35)49(38,39)40/h2-4,9-12,35H,1,5-8,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,28,29,30,31,32)
InChIKey
HLEIAOWHJCRAPS-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

792.0408 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.04808 220.0
[M+Na]+ 815.03002 227.9
[M+NH4]+ 810.07462 224.9
[M+K]+ 831.00396 226.0
[M-H]- 791.03352 219.0
[M+Na-2H]- 813.01547 245.4
[M]+ 792.04025 222.9
[M]- 792.04135 222.9
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.