CID 136055773

75198-91-3

Structural Information

Molecular Formula
C27H20ClFN8O13S4
SMILES
CC1=C(C(=NC(=N1)F)NC2=CC=C(C=C2)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)Cl
InChI
InChI=1S/C27H20ClFN8O13S4/c1-11-21(28)26(33-27(29)31-11)32-13-2-4-14(5-3-13)34-36-23-18(53(45,46)47)8-12-9-19(54(48,49)50)24(25(38)20(12)22(23)30)37-35-16-10-15(51(39,40)41)6-7-17(16)52(42,43)44/h2-10,38H,30H2,1H3,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
WAGAXYSWKPRMAG-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.9705 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.97778 209.6
[M+Na]+ 868.95972 217.6
[M+NH4]+ 864.00432 215.1
[M+K]+ 884.93366 217.5
[M-H]- 844.96322 209.5
[M+Na-2H]- 866.94517 238.0
[M]+ 845.96995 213.1
[M]- 845.97105 213.1
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.