CID 136075783

1,7-naphthalenedisulfonic acid, 4-(benzoylamino)-6-((5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)methylamino)methyl)-2-sulfophenyl)azo)-5-hydroxy-, sodium salt

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 243.9
[M+Na]+ 820.99792 257.4
[M-H]- 797.00142 246.1
[M+NH4]+ 816.04252 250.0
[M+K]+ 836.97186 240.7
[M+H-H2O]+ 781.00596 229.2
[M+HCOO]- 843.00690 251.5
[M+CH3COO]- 857.02255 290.4
[M+Na-2H]- 818.98337 265.6
[M]+ 798.00815 283.5
[M]- 798.00925 283.5
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.