CID 479705

N,n'-bis-(2-(5-hydroxy-6-(azo-(4-benzoic acid)-7-naphthalenesulfonic acid)oxalamide

Structural Information

Molecular Formula
C36H24N6O14S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H24N6O14S2/c43-31-25-11-9-23(13-19(25)15-27(57(51,52)53)29(31)41-39-21-5-1-17(2-6-21)35(47)48)37-33(45)34(46)38-24-10-12-26-20(14-24)16-28(58(54,55)56)30(32(26)44)42-40-22-7-3-18(4-8-22)36(49)50/h1-16,43-44H,(H,37,45)(H,38,46)(H,47,48)(H,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
SKHPLMDKXNTYAT-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

828.07916 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.08644 274.3
[M+Na]+ 851.06838 284.4
[M-H]- 827.07188 279.8
[M+NH4]+ 846.11298 280.6
[M+K]+ 867.04232 273.8
[M+H-H2O]+ 811.07642 257.3
[M+HCOO]- 873.07736 281.3
[M+CH3COO]- 887.09301 283.9
[M+Na-2H]- 849.05383 303.0
[M]+ 828.07861 317.9
[M]- 828.07971 317.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe