CID 175447

Dtxsid80890284

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 238.6
[M+Na]+ 794.01712 252.8
[M-H]- 770.02062 238.9
[M+NH4]+ 789.06172 244.5
[M+K]+ 809.99106 236.1
[M+H-H2O]+ 754.02516 223.6
[M+HCOO]- 816.02610 246.1
[M+CH3COO]- 830.04175 249.5
[M+Na-2H]- 792.00257 255.7
[M]+ 771.02735 279.3
[M]- 771.02845 279.3
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.