CID 165539

Einecs 229-922-3

Structural Information

Molecular Formula
C34H24N6O15S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N6O15S3/c41-26-10-7-20(56(47,48)49)15-25(26)38-40-30-28(58(53,54)55)14-17-12-19(6-9-22(17)32(30)43)36-34(46)35-18-5-8-21-16(11-18)13-27(57(50,51)52)29(31(21)42)39-37-24-4-2-1-3-23(24)33(44)45/h1-15,41-43H,(H,44,45)(H2,35,36,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
XCGGOXFIUJLDRZ-UHFFFAOYSA-N
Compound name
2-[[1-hydroxy-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.0462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.05348 257.3
[M+Na]+ 875.03542 265.1
[M+NH4]+ 870.08002 263.1
[M+K]+ 891.00936 262.6
[M-H]- 851.03892 257.9
[M+Na-2H]- 873.02087 285.1
[M]+ 852.04565 261.6
[M]- 852.04675 261.6
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.