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 241.9
[M+Na]+ 675.04622 252.9
[M-H]- 651.04972 244.3
[M+NH4]+ 670.09082 247.6
[M+K]+ 691.02016 242.4
[M+H-H2O]+ 635.05426 226.3
[M+HCOO]- 697.05520 249.1
[M+CH3COO]- 711.07085 269.4
[M+Na-2H]- 673.03167 265.7
[M]+ 652.05645 278.9
[M]- 652.05755 278.9
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.