CID 137266736

Dtxsid001341275

Structural Information

Molecular Formula
C25H17ClFN5O15S4
SMILES
CC1=C(C(=NC(=N1)F)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)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C25H17ClFN5O15S4/c1-8-21(26)24(30-25(27)28-8)29-9-2-11-16(49(39,40)41)6-13(23(35)20(11)18(3-9)51(45,46)47)31-32-22-15(34)7-17(50(42,43)44)12-4-10(48(36,37)38)5-14(33)19(12)22/h2-7,33-35H,1H3,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
XNEBCLLITLDWQB-UHFFFAOYSA-N
Compound name
7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-3-[(2,8-dihydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]-4-hydroxynaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.9277 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.93498 200.7
[M+Na]+ 831.91692 208.6
[M+NH4]+ 826.96152 205.6
[M+K]+ 847.89086 210.4
[M-H]- 807.92042 200.0
[M+Na-2H]- 829.90237 228.5
[M]+ 808.92715 203.4
[M]- 808.92825 203.4
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.