CID 112407

Cuprate(3-), (4-(hydroxy-kappao)-5-(2-(1-(hydroxy-kappao)-3-sulfo-6-((4-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)amino)-2-naphthalenyl)diazenyl-kappan1)-1,3-benzenedisulfonato(5-))-, sodium (1:3)

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 215.7
[M+Na]+ 812.90752 229.5
[M-H]- 788.91102 216.6
[M+NH4]+ 807.95212 221.7
[M+K]+ 828.88146 215.3
[M+H-H2O]+ 772.91556 203.5
[M+HCOO]- 834.91650 223.8
[M+CH3COO]- 848.93215 227.7
[M+Na-2H]- 810.89297 237.9
[M]+ 789.91775 249.9
[M]- 789.91885 249.9
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.