CID 166468

Benzenesulfonic acid, 2-((5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo)-4-((4-((2-chloro-5-sulfophenyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-, disodium salt

Structural Information

Molecular Formula
C24H21ClFN9O9S2
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)F)NC4=C(C=CC(=C4)S(=O)(=O)O)Cl)S(=O)(=O)O)C)C(=O)N)O
InChI
InChI=1S/C24H21ClFN9O9S2/c1-3-35-20(37)17(19(27)36)10(2)18(21(35)38)34-33-15-8-11(4-7-16(15)46(42,43)44)28-23-30-22(26)31-24(32-23)29-14-9-12(45(39,40)41)5-6-13(14)25/h4-9,37H,3H2,1-2H3,(H2,27,36)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)
InChIKey
JBRBIZVOBZNSBC-UHFFFAOYSA-N
Compound name
2-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-4-[[4-(2-chloro-5-sulfoanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

697.0576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.06488 234.8
[M+Na]+ 720.04682 245.5
[M-H]- 696.05032 231.3
[M+NH4]+ 715.09142 238.4
[M+K]+ 736.02076 229.8
[M+H-H2O]+ 680.05486 218.5
[M+HCOO]- 742.05580 240.0
[M+CH3COO]- 756.07145 282.2
[M+Na-2H]- 718.03227 253.1
[M]+ 697.05705 267.1
[M]- 697.05815 267.1
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