CID 163377

Dtxsid50888693

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
2
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 238.8
[M+Na]+ 851.94222 252.0
[M-H]- 827.94572 235.7
[M+NH4]+ 846.98682 243.0
[M+K]+ 867.91616 235.0
[M+H-H2O]+ 811.95026 224.5
[M+HCOO]- 873.95120 244.5
[M+CH3COO]- 887.96685 247.9
[M+Na-2H]- 849.92767 244.4
[M]+ 828.95245 271.5
[M]- 828.95355 271.5
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

patents stripe