CID 136086425

73309-43-0

Structural Information

Molecular Formula
C25H18ClN7O13S4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN7O13S4/c26-23-29-24(31-25(30-23)28-17-10-13(47(35,36)37)6-8-19(17)48(38,39)40)27-12-5-7-16(21(9-12)50(44,45)46)32-33-18-11-20(49(41,42)43)14-3-1-2-4-15(14)22(18)34/h1-11,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31)
InChIKey
UWWANSSABFOSIE-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.95337 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.96065 224.5
[M+Na]+ 809.94259 232.5
[M+NH4]+ 804.98719 229.3
[M+K]+ 825.91653 231.5
[M-H]- 785.94609 223.7
[M+Na-2H]- 807.92804 249.8
[M]+ 786.95282 227.4
[M]- 786.95392 227.4
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.