CID 165362622

Dtxsid801014797

Structural Information

Molecular Formula
C33H28N8O14S3
SMILES
CCCCN1C(=C(C(=C(C1=O)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC4=C(C(=C(C=C4C=C3)S(=O)(=O)O)N=NC5=C(C(=CC(=C5)[N+](=O)[O-])S(=O)(=O)O)O)O)C)C#N)O
InChI
InChI=1S/C33H28N8O14S3/c1-3-4-11-40-32(44)24(16-34)17(2)28(33(40)45)37-35-19-7-9-22(10-8-19)56(48,49)39-20-6-5-18-12-26(57(50,51)52)29(30(42)23(18)13-20)38-36-25-14-21(41(46)47)15-27(31(25)43)58(53,54)55/h5-10,12-15,39,42-44H,3-4,11H2,1-2H3,(H,50,51,52)(H,53,54,55)
InChIKey
NEHKKRXEMJSZNH-UHFFFAOYSA-N
Compound name
6-[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]phenyl]sulfonylamino]-4-hydroxy-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.0887 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.09598 279.9
[M+Na]+ 879.07792 290.0
[M-H]- 855.08142 278.8
[M+NH4]+ 874.12252 284.8
[M+K]+ 895.05186 277.9
[M+H-H2O]+ 839.08596 267.4
[M+HCOO]- 901.08690 285.4
[M+CH3COO]- 915.10255 287.7
[M+Na-2H]- 877.06337 308.7
[M]+ 856.08815 323.0
[M]- 856.08925 323.0
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.