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 248.5
[M+Na]+ 724.13937 248.0
[M-H]- 700.14287 259.2
[M+NH4]+ 719.18397 244.3
[M+K]+ 740.11331 244.9
[M+H-H2O]+ 684.14741 236.5
[M+HCOO]- 746.14835 254.3
[M+CH3COO]- 760.16400 276.1
[M+Na-2H]- 722.12482 256.5
[M]+ 701.14960 249.5
[M]- 701.15070 249.5
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.