CID 135570859

69571-16-0

Structural Information

Molecular Formula
C25H19ClN10O16S5
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)Cl)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O
InChI
InChI=1S/C25H19ClN10O16S5/c26-23-30-24(28)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(27)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46/h1-8,37H,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,28,29,30,31,32)
InChIKey
XPLSAHFMZQBPSK-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

909.92725 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.93453 231.6
[M+Na]+ 932.91647 240.3
[M+NH4]+ 927.96107 237.6
[M+K]+ 948.89041 238.7
[M-H]- 908.91997 232.4
[M+Na-2H]- 930.90192 259.4
[M]+ 909.92670 235.9
[M]- 909.92780 235.9
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

patents stripe