CID 173365

Dtxsid701341276

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 235.0
[M+Na]+ 815.92196 249.7
[M-H]- 791.92546 236.7
[M+NH4]+ 810.96656 241.3
[M+K]+ 831.89590 233.1
[M+H-H2O]+ 775.93000 224.4
[M+HCOO]- 837.93094 243.0
[M+CH3COO]- 851.94659 246.4
[M+Na-2H]- 813.90741 252.4
[M]+ 792.93219 269.6
[M]- 792.93329 269.6
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.