CID 163377

89182-94-5

Structural Information

Molecular Formula
C26H14ClF2N9O13S3
SMILES
C1=CC(=C(C=C1N2N=C3C=C(C4=C(C3=N2)C(=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(NC(=O)C=C6C(=O)O)O
InChI
InChI=1S/C26H14ClF2N9O13S3/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40/h1-7H,(H,41,42)(H,30,32,33)(H2,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
IOZBHRGFEPCNTO-UHFFFAOYSA-N
Compound name
3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

828.953 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.96028 184.5
[M+Na]+ 851.94222 194.0
[M+NH4]+ 846.98682 190.7
[M+K]+ 867.91616 196.4
[M-H]- 827.94572 185.6
[M+Na-2H]- 849.92767 208.8
[M]+ 828.95245 188.3
[M]- 828.95355 188.3
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