CID 172550

70571-70-9

Structural Information

Molecular Formula
C30H22FN7O10S3
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F
InChI
InChI=1S/C30H22FN7O10S3/c1-38(18-6-3-2-4-7-18)30-34-28(31)33-29(35-30)32-17-10-11-19-16(14-17)15-24(50(43,44)45)25(26(19)39)37-36-22-13-12-20-21(27(22)51(46,47)48)8-5-9-23(20)49(40,41)42/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35)
InChIKey
IIDYEIWNSGXJGF-UHFFFAOYSA-N
Compound name
2-[[6-[[4-fluoro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

755.05743 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.06471 222.9
[M+Na]+ 778.04665 230.9
[M+NH4]+ 773.09125 227.9
[M+K]+ 794.02059 230.3
[M-H]- 754.05015 222.6
[M+Na-2H]- 776.03210 247.4
[M]+ 755.05688 226.0
[M]- 755.05798 226.0
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

No patent data available for this compound.