CID 135666599

69140-63-2

Structural Information

Molecular Formula
C26H17ClF2N8O16S5
SMILES
C1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)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)S(=O)(=O)O
InChI
InChI=1S/C26H17ClF2N8O16S5/c27-19-24(28)32-26(29)33-25(19)31-10-1-3-14(55(42,43)44)12(7-10)34-36-21-16(57(48,49)50)5-9-6-17(58(51,52)53)22(23(38)18(9)20(21)30)37-35-13-8-11(54(39,40)41)2-4-15(13)56(45,46)47/h1-8,38H,30H2,(H,31,32,33)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
IPTMELRJFWJZBJ-UHFFFAOYSA-N
Compound name
4-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

929.9023 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.90958 198.9
[M+Na]+ 952.89152 207.2
[M+NH4]+ 947.93612 204.8
[M+K]+ 968.86546 208.7
[M-H]- 928.89502 199.6
[M+Na-2H]- 950.87697 228.9
[M]+ 929.90175 202.7
[M]- 929.90285 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.