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 237.8
[M+Na]+ 831.91692 252.4
[M-H]- 807.92042 239.6
[M+NH4]+ 826.96152 244.1
[M+K]+ 847.89086 236.0
[M+H-H2O]+ 791.92496 227.6
[M+HCOO]- 853.92590 245.7
[M+CH3COO]- 867.94155 249.1
[M+Na-2H]- 829.90237 255.5
[M]+ 808.92715 271.6
[M]- 808.92825 271.6
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.