CID 166185

71720-89-3

Structural Information

Molecular Formula
C36H35N3O8S2
SMILES
CC1=C(C(=CC=C1)C)NC2=C(C3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)N=NC4=C(C=C(C=C4)OC5=CC=C(C=C5)C6CCCCC6)S(=O)(=O)O
InChI
InChI=1S/C36H35N3O8S2/c1-22-7-6-8-23(2)35(22)37-31-17-13-26-19-29(48(41,42)43)21-32(40)34(26)36(31)39-38-30-18-16-28(20-33(30)49(44,45)46)47-27-14-11-25(12-15-27)24-9-4-3-5-10-24/h6-8,11-21,24,37,40H,3-5,9-10H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
WJFHECNVPUAJRY-UHFFFAOYSA-N
Compound name
5-[[4-(4-cyclohexylphenoxy)-2-sulfophenyl]diazenyl]-6-(2,6-dimethylanilino)-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

701.1866 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.19388 252.7
[M+Na]+ 724.17582 264.2
[M+NH4]+ 719.22042 256.1
[M+K]+ 740.14976 254.9
[M-H]- 700.17932 261.2
[M+Na-2H]- 722.16127 263.2
[M]+ 701.18605 257.6
[M]- 701.18715 257.6
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.