CID 175447

73297-02-6

Structural Information

Molecular Formula
C30H22ClN7O10S3
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=CC=CC=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H22ClN7O10S3/c1-38(18-8-3-2-4-9-18)30-34-28(31)33-29(35-30)32-22-15-19(49(40,41)42)13-17-14-23(50(43,44)45)25(26(39)24(17)22)37-36-21-12-11-16-7-5-6-10-20(16)27(21)51(46,47)48/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35)
InChIKey
QIMNQVNIVVVRTL-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.0279 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.03518 231.2
[M+Na]+ 794.01712 239.2
[M+NH4]+ 789.06172 236.1
[M+K]+ 809.99106 238.1
[M-H]- 770.02062 230.9
[M+Na-2H]- 792.00257 255.1
[M]+ 771.02735 234.3
[M]- 771.02845 234.3
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.