CID 166516

Einecs 279-117-6

Structural Information

Molecular Formula
C35H31N3O9S2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)OC3=CC=CC=C3N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C35H31N3O9S2/c39-34-32-25(19-27(48(41,42)43)21-29(32)36-35(40)24-11-5-2-6-12-24)20-31(49(44,45)46)33(34)38-37-28-13-7-8-14-30(28)47-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h2,5-8,11-22,39H,1,3-4,9-10H2,(H,36,40)(H,41,42,43)(H,44,45,46)
InChIKey
IFQKRYVEKODHEK-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[2-(4-cyclohexylphenoxy)phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

701.15015 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.15743 245.4
[M+Na]+ 724.13937 255.5
[M+NH4]+ 719.18397 248.0
[M+K]+ 740.11331 247.6
[M-H]- 700.14287 252.9
[M+Na-2H]- 722.12482 256.2
[M]+ 701.14960 249.6
[M]- 701.15070 249.6
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.