CID 52582

73816-74-7

Structural Information

Molecular Formula
C28H24ClN7O10S3
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C28H24ClN7O10S3/c1-3-36(17-7-5-4-6-8-17)28-32-26(29)31-27(33-28)30-20-14-18(47(38,39)40)12-16-13-22(49(44,45)46)24(25(37)23(16)20)35-34-19-10-9-15(2)11-21(19)48(41,42)43/h4-14,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)
InChIKey
JZDBXCVOHRQNDX-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

749.0435 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.05078 227.3
[M+Na]+ 772.03272 234.7
[M+NH4]+ 767.07732 231.7
[M+K]+ 788.00666 233.1
[M-H]- 748.03622 226.0
[M+Na-2H]- 770.01817 251.0
[M]+ 749.04295 229.8
[M]- 749.04405 229.8
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.