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 235.1
[M+Na]+ 809.94259 248.9
[M-H]- 785.94609 235.1
[M+NH4]+ 804.98719 240.6
[M+K]+ 825.91653 232.9
[M+H-H2O]+ 769.95063 222.1
[M+HCOO]- 831.95157 242.2
[M+CH3COO]- 845.96722 245.7
[M+Na-2H]- 807.92804 251.0
[M]+ 786.95282 270.1
[M]- 786.95392 270.1
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.