CID 169635

Dtxsid601341354

Structural Information

Molecular Formula
C32H22N4O13S3
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)O
InChI
InChI=1S/C32H22N4O13S3/c37-26-10-3-18-11-20(50(41,42)43)4-6-22(18)30(26)35-33-24-8-1-16(13-27(24)38)17-2-9-25(28(39)14-17)34-36-31-23-7-5-21(51(44,45)46)12-19(23)15-29(32(31)40)52(47,48)49/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
VYSPSCBNOFHJCL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-hydroxy-4-[3-hydroxy-4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.03455 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.04183 262.6
[M+Na]+ 789.02377 277.0
[M-H]- 765.02727 266.6
[M+NH4]+ 784.06837 269.6
[M+K]+ 804.99771 263.5
[M+H-H2O]+ 749.03181 248.8
[M+HCOO]- 811.03275 270.6
[M+CH3COO]- 825.04840 273.6
[M+Na-2H]- 787.00922 284.7
[M]+ 766.03400 302.0
[M]- 766.03510 302.0
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.