CID 176269

68140-32-9

Structural Information

Molecular Formula
C32H22N4O13S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22N4O13S3/c37-26-12-16(5-9-23(26)33-35-25-15-28(51(44,45)46)21-3-1-2-4-22(21)31(25)39)17-6-10-24(27(38)13-17)34-36-30-20-8-7-19(50(41,42)43)11-18(20)14-29(32(30)40)52(47,48)49/h1-15,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
XAJRRIGVPHEWRI-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
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 248.5
[M+Na]+ 789.02377 255.3
[M+NH4]+ 784.06837 252.8
[M+K]+ 804.99771 254.1
[M-H]- 765.02727 247.4
[M+Na-2H]- 787.00922 273.4
[M]+ 766.03400 251.1
[M]- 766.03510 251.1
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.