CID 136170955

3-pyridinemethanesulfonic acid, 5-((5-((4-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)benzoyl)amino)-2-sulfophenyl)azo)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-, disodium salt

Structural Information

Molecular Formula
C26H22ClF2N7O9S2
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)C)CS(=O)(=O)O)O
InChI
InChI=1S/C26H22ClF2N7O9S2/c1-3-36-24(38)16(11-46(40,41)42)12(2)20(25(36)39)35-34-17-10-15(8-9-18(17)47(43,44)45)31-23(37)13-4-6-14(7-5-13)30-22-19(27)21(28)32-26(29)33-22/h4-10,38H,3,11H2,1-2H3,(H,31,37)(H,30,32,33)(H,40,41,42)(H,43,44,45)
InChIKey
TXYPSPBSQWQHGB-UHFFFAOYSA-N
Compound name
4-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)pyridin-3-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

713.0577 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.06498 237.1
[M+Na]+ 736.04692 248.8
[M-H]- 712.05042 235.5
[M+NH4]+ 731.09152 241.4
[M+K]+ 752.02086 231.9
[M+H-H2O]+ 696.05496 240.4
[M+HCOO]- 758.05590 243.0
[M+CH3COO]- 772.07155 281.5
[M+Na-2H]- 734.03237 256.6
[M]+ 713.05715 269.4
[M]- 713.05825 269.4
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.