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 224.6
[M+Na]+ 793.95742 237.9
[M-H]- 769.96092 223.7
[M+NH4]+ 789.00202 229.8
[M+K]+ 809.93136 222.1
[M+H-H2O]+ 753.96546 210.9
[M+HCOO]- 815.96640 231.6
[M+CH3COO]- 829.98205 235.4
[M+Na-2H]- 791.94287 242.8
[M]+ 770.96765 258.4
[M]- 770.96875 258.4
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.