CID 136075783

Einecs 280-388-8

Structural Information

Molecular Formula
C29H21ClF2N6O11S3
SMILES
CN(CC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=CC=C4)O)C5=C(C(=NC(=N5)F)F)Cl
InChI
InChI=1S/C29H21ClF2N6O11S3/c1-38(27-23(30)26(31)34-29(32)35-27)13-14-7-9-20(51(44,45)46)18(11-14)36-37-24-21(52(47,48)49)12-16-19(50(41,42)43)10-8-17(22(16)25(24)39)33-28(40)15-5-3-2-4-6-15/h2-12,39H,13H2,1H3,(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
IPFANXDAKDQNCJ-UHFFFAOYSA-N
Compound name
4-benzamido-6-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.0087 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.01598 185.2
[M+Na]+ 820.99792 192.9
[M+NH4]+ 816.04252 190.5
[M+K]+ 836.97186 194.7
[M-H]- 797.00142 184.8
[M+Na-2H]- 818.98337 213.7
[M]+ 798.00815 188.1
[M]- 798.00925 188.1
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.