CID 173365

75199-10-9

Structural Information

Molecular Formula
C25H17ClFN5O14S4
SMILES
CC1=NC(=C(C(=N1)F)Cl)NC2=CC3=C(C=C(C(=C3C(=C2)S(=O)(=O)O)O)N=NC4=C5C=CC(=CC5=C(C=C4O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H17ClFN5O14S4/c1-9-28-24(27)21(26)25(29-9)30-10-4-14-17(48(38,39)40)7-15(23(34)20(14)19(5-10)50(44,45)46)31-32-22-12-3-2-11(47(35,36)37)6-13(12)18(8-16(22)33)49(41,42)43/h2-8,33-34H,1H3,(H,28,29,30)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
INUZSBZMZQJQLY-UHFFFAOYSA-N
Compound name
7-[(5-chloro-6-fluoro-2-methylpyrimidin-4-yl)amino]-4-hydroxy-3-[(2-hydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.93274 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.94002 200.2
[M+Na]+ 815.92196 208.0
[M+NH4]+ 810.96656 205.0
[M+K]+ 831.89590 209.6
[M-H]- 791.92546 199.4
[M+Na-2H]- 813.90741 227.5
[M]+ 792.93219 202.7
[M]- 792.93329 202.7
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.