CID 161759

Einecs 251-257-2

Structural Information

Molecular Formula
C23H26N4O6S2
SMILES
CN(C1CCCCC1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N
InChI
InChI=1S/C23H26N4O6S2/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23/h5-6,9-14,16,28H,2-4,7-8,24H2,1H3,(H,31,32,33)
InChIKey
XEMMSXIXTJAXOT-UHFFFAOYSA-N
Compound name
6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

518.1294 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.13668 208.9
[M+Na]+ 541.11862 216.3
[M+NH4]+ 536.16322 213.2
[M+K]+ 557.09256 209.6
[M-H]- 517.12212 213.8
[M+Na-2H]- 539.10407 216.2
[M]+ 518.12885 211.9
[M]- 518.12995 211.9
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

patents stripe