CID 136033777

109125-53-3

Structural Information

Molecular Formula
C26H19Cl2N7O11S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)NC5=CC(=C(C=C5)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19Cl2N7O11S3/c1-46-15-4-7-18(20(11-15)48(40,41)42)34-35-22-21(49(43,44)45)9-12-8-13(2-5-16(12)23(22)36)29-25-31-24(28)32-26(33-25)30-14-3-6-17(27)19(10-14)47(37,38)39/h2-11,36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H2,29,30,31,32,33)
InChIKey
SZTHIUASBKMYHL-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(4-chloro-3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.9682 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.97548 211.0
[M+Na]+ 793.95742 218.3
[M+NH4]+ 789.00202 215.5
[M+K]+ 809.93136 218.2
[M-H]- 769.96092 209.8
[M+Na-2H]- 791.94287 235.3
[M]+ 770.96765 213.4
[M]- 770.96875 213.4
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.