CID 135853710

75268-66-5

Structural Information

Molecular Formula
C28H24FN9O9S2
SMILES
CCN1C(=C(C(=C(C1=O)C(=O)N)C)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC5=C(C=C4)C=C(C=C5)S(=O)(=O)O)F)S(=O)(=O)O)O
InChI
InChI=1S/C28H24FN9O9S2/c1-3-38-24(40)21(23(30)39)13(2)22(25(38)41)37-36-19-12-17(7-9-20(19)49(45,46)47)32-28-34-26(29)33-27(35-28)31-16-6-4-15-11-18(48(42,43)44)8-5-14(15)10-16/h4-12,41H,3H2,1-2H3,(H2,30,39)(H,42,43,44)(H,45,46,47)(H2,31,32,33,34,35)
InChIKey
JGMISOAQVJQARZ-UHFFFAOYSA-N
Compound name
6-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxopyridin-3-yl)diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.11224 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.11952 253.2
[M+Na]+ 736.10146 264.0
[M-H]- 712.10496 249.7
[M+NH4]+ 731.14606 256.9
[M+K]+ 752.07540 248.4
[M+H-H2O]+ 696.10950 236.1
[M+HCOO]- 758.11044 258.1
[M+CH3COO]- 772.12609 261.3
[M+Na-2H]- 734.08691 269.6
[M]+ 713.11169 288.2
[M]- 713.11279 288.2
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.