CID 80886

6420-43-5

Structural Information

Molecular Formula
C35H28N6O12S3
SMILES
CC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)S(=O)(=O)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)C)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O12S3/c1-18-5-3-4-6-27(18)38-41-32-30(55(48,49)50)17-21-15-22(7-10-25(21)33(32)43)36-35(44)37-23-8-11-26-20(14-23)16-29(42)31(34(26)56(51,52)53)40-39-28-12-9-24(13-19(28)2)54(45,46)47/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
NEEAHSGZHHYWDL-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[7-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]-5-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

820.0927 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.09998 275.8
[M+Na]+ 843.08192 289.5
[M-H]- 819.08542 280.6
[M+NH4]+ 838.12652 283.0
[M+K]+ 859.05586 277.0
[M+H-H2O]+ 803.08996 261.3
[M+HCOO]- 865.09090 283.7
[M+CH3COO]- 879.10655 286.2
[M+Na-2H]- 841.06737 302.0
[M]+ 820.09215 320.1
[M]- 820.09325 320.1
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.