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

38
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 256.1
[M+Na]+ 932.91647 269.4
[M-H]- 908.91997 257.8
[M+NH4]+ 927.96107 262.1
[M+K]+ 948.89041 255.7
[M+H-H2O]+ 892.92451 245.5
[M+HCOO]- 954.92545 263.0
[M+CH3COO]- 968.94110 265.7
[M+Na-2H]- 930.90192 276.4
[M]+ 909.92670 292.9
[M]- 909.92780 292.9
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