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

20
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 239.0
[M+Na]+ 951.86662 252.9
[M-H]- 927.87012 241.1
[M+NH4]+ 946.91122 245.3
[M+K]+ 967.84056 238.0
[M+H-H2O]+ 911.87466 229.3
[M+HCOO]- 973.87560 246.6
[M+CH3COO]- 987.89125 249.7
[M+Na-2H]- 949.85207 259.5
[M]+ 928.87685 275.0
[M]- 928.87795 275.0
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