CID 136170988

Dtxsid50889468

Structural Information

Molecular Formula
C34H28N6O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H28N6O16S4/c1-55-24-10-15(3-6-21(24)37-39-23-8-5-19-26(58(46,47)48)14-27(59(49,50)51)31(36)30(19)33(23)41)16-4-7-22(25(11-16)56-2)38-40-32-28(60(52,53)54)12-17-9-18(57(43,44)45)13-20(35)29(17)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
OOVRWNMMHJZNPQ-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.04443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.051706 285.4
[M+Na]+ 927.033648 300.1
[M-H]- 903.037154 290.9
[M+NH4]+ 922.078253 293.0
[M+K]+ 943.007588 287.0
[M+H-H2O]+ 887.041690 273.9
[M+HCOO]- 949.042631 293.4
[M+CH3COO]- 963.058281 295.5
[M+Na-2H]- 925.019096 310.5
[M]+ 904.04388142 327.0
[M]- 904.04497858 327.0
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.