CID 135666503

61433-40-7

Structural Information

Molecular Formula
C25H17Cl2N9O16S5
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)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/C25H17Cl2N9O16S5/c26-23-30-24(27)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(28)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,28H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,29,30,31,32)
InChIKey
ZLPVREGQSVXHNJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(4,6-dichloro-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

18
Patents

928.8774 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.88468 220.6
[M+Na]+ 951.86662 229.0
[M+NH4]+ 946.91122 226.3
[M+K]+ 967.84056 228.8
[M-H]- 927.87012 221.2
[M+Na-2H]- 949.85207 248.5
[M]+ 928.87685 224.5
[M]- 928.87795 224.5
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