CID 113186

63395-37-9

Structural Information

Molecular Formula
C20H14N2O15S4
SMILES
C1=CC(=C(C2=C1C(=CC(=C2)S(=O)(=O)O)O)N=NC3=CC(=C4C=C(C=C(C4=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H14N2O15S4/c23-14-2-1-10-11(3-8(5-15(10)24)38(26,27)28)19(14)22-21-13-7-16(40(32,33)34)12-4-9(39(29,30)31)6-17(41(35,36)37)18(12)20(13)25/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
CBPGOSLEIJSABF-UHFFFAOYSA-N
Compound name
7-[(2,5-dihydroxy-7-sulfonaphthalen-1-yl)diazenyl]-8-hydroxynaphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.9277 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.93498 217.5
[M+Na]+ 672.91692 224.1
[M+NH4]+ 667.96152 220.8
[M+K]+ 688.89086 223.8
[M-H]- 648.92042 214.7
[M+Na-2H]- 670.90237 242.0
[M]+ 649.92715 218.7
[M]- 649.92825 218.7
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.