CID 112407

70247-72-2

Structural Information

Molecular Formula
C26H17Cl3N6O11S3
SMILES
C1=CC(=CC=C1NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)NC5=C(C(=NC(=N5)Cl)Cl)Cl
InChI
InChI=1S/C26H17Cl3N6O11S3/c27-20-24(28)32-26(29)33-25(20)31-13-3-1-12(2-4-13)30-14-5-6-16-11(7-14)8-18(48(41,42)43)21(22(16)36)35-34-17-9-15(47(38,39)40)10-19(23(17)37)49(44,45)46/h1-10,30,36-37H,(H,31,32,33)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
LJDVMTGBZHVGHA-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[1-hydroxy-3-sulfo-6-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]naphthalen-2-yl]diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.9183 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.92558 198.4
[M+Na]+ 812.90752 205.2
[M+NH4]+ 807.95212 202.8
[M+K]+ 828.88146 206.5
[M-H]- 788.91102 197.3
[M+Na-2H]- 810.89297 223.5
[M]+ 789.91775 200.6
[M]- 789.91885 200.6
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.