CID 166187

Dtxsid90890159

Structural Information

Molecular Formula
C32H26ClN5O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)NC(=O)CCl)S(=O)(=O)O)C3=C(C=C(C(=C3)C)N=NC4=C(C5=CC=CC=C5C(=C4)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C32H26ClN5O11S3/c1-17-11-23(29(51(44,45)46)13-25(17)36-35-20-9-7-19(8-10-20)34-31(39)16-33)24-12-18(2)26(14-30(24)52(47,48)49)37-38-27-15-28(50(41,42)43)21-5-3-4-6-22(21)32(27)40/h3-15,40H,16H2,1-2H3,(H,34,39)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
LXTUGCHAPOVUOC-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

787.048 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.05528 248.6
[M+Na]+ 810.03722 262.5
[M-H]- 786.04072 253.2
[M+NH4]+ 805.08182 255.8
[M+K]+ 826.01116 248.7
[M+H-H2O]+ 770.04526 234.7
[M+HCOO]- 832.04620 257.1
[M+CH3COO]- 846.06185 293.5
[M+Na-2H]- 808.02267 275.9
[M]+ 787.04745 289.8
[M]- 787.04855 289.8
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.