CID 135853962

1,3,5-naphthalenetrisulfonic acid, 7-((4-((4-((4-hydroxyphenyl)azo)-2-methylphenyl)azo)-7-sulfo-1-naphthalenyl)azo)-, tetrasodium salt

Structural Information

Molecular Formula
C33H24N6O13S4
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)O)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=CC6=C(C=C(C=C6S(=O)(=O)O)S(=O)(=O)O)C(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H24N6O13S4/c1-18-12-20(35-34-19-2-5-22(40)6-3-19)4-9-29(18)37-39-30-10-11-31(26-15-23(53(41,42)43)7-8-25(26)30)38-36-21-13-27-28(32(14-21)55(47,48)49)16-24(54(44,45)46)17-33(27)56(50,51)52/h2-17,40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
OWRSEZJKRAKXFR-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-hydroxyphenyl)diazenyl]-2-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.02844 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.03572 272.4
[M+Na]+ 863.01766 287.2
[M-H]- 839.02116 277.6
[M+NH4]+ 858.06226 280.0
[M+K]+ 878.99160 273.3
[M+H-H2O]+ 823.02570 259.6
[M+HCOO]- 885.02664 280.7
[M+CH3COO]- 899.04229 283.2
[M+Na-2H]- 861.00311 295.9
[M]+ 840.02789 316.2
[M]- 840.02899 316.2
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.