CID 163369

83400-11-7

Structural Information

Molecular Formula
C32H21ClF2N6O11S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC(=C5C=C4)CNC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H21ClF2N6O11S3/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-18-17(16)9-10-21(28(18)55(50,51)52)40-41-26-23(54(47,48)49)13-19-22(53(44,45)46)12-11-20(24(19)27(26)42)37-31(43)15-5-2-1-3-6-15/h1-13,42H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
GNLPOEKOYFYJPF-UHFFFAOYSA-N
Compound name
4-benzamido-6-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

834.0087 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.01598 252.7
[M+Na]+ 856.99792 267.2
[M-H]- 833.00142 254.9
[M+NH4]+ 852.04252 259.2
[M+K]+ 872.97186 250.8
[M+H-H2O]+ 817.00596 238.3
[M+HCOO]- 879.00690 260.5
[M+CH3COO]- 893.02255 263.6
[M+Na-2H]- 854.98337 272.8
[M]+ 834.00815 293.8
[M]- 834.00925 293.8
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

patents stripe