CID 103127

65072-26-6

Structural Information

Molecular Formula
C28H20N4O11S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N4O11S2/c33-23-13-20(44(38,39)40)11-15-9-18(5-7-21(15)23)29-28(37)30-19-6-8-22-16(10-19)12-24(45(41,42)43)25(26(22)34)32-31-17-3-1-14(2-4-17)27(35)36/h1-13,33-34H,(H,35,36)(H2,29,30,37)(H,38,39,40)(H,41,42,43)
InChIKey
QVGBIJPZYBRHMC-UHFFFAOYSA-N
Compound name
4-[[1-hydroxy-6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.057 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.06428 232.3
[M+Na]+ 675.04622 238.5
[M+NH4]+ 670.09082 236.3
[M+K]+ 691.02016 236.5
[M-H]- 651.04972 230.3
[M+Na-2H]- 673.03167 255.5
[M]+ 652.05645 234.4
[M]- 652.05755 234.4
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.