CID 135666606

75198-89-9

Structural Information

Molecular Formula
C26H17ClF2N8O13S4
SMILES
C1=CC(=CC=C1NC2=C(C(=NC(=N2)F)F)Cl)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H17ClF2N8O13S4/c27-19-24(28)32-26(29)33-25(19)31-11-1-3-12(4-2-11)34-36-21-16(53(45,46)47)7-10-8-17(54(48,49)50)22(23(38)18(10)20(21)30)37-35-14-9-13(51(39,40)41)5-6-15(14)52(42,43)44/h1-9,38H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
FWPGXMNJAZJSGP-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.94543 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.95271 190.0
[M+Na]+ 872.93465 198.0
[M+NH4]+ 867.97925 195.7
[M+K]+ 888.90859 199.3
[M-H]- 848.93815 190.1
[M+Na-2H]- 870.92010 219.2
[M]+ 849.94488 193.4
[M]- 849.94598 193.4
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.