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]+ 905.05171 285.4
[M+Na]+ 927.03365 300.1
[M-H]- 903.03715 290.9
[M+NH4]+ 922.07825 293.0
[M+K]+ 943.00759 287.0
[M+H-H2O]+ 887.04169 273.9
[M+HCOO]- 949.04263 293.4
[M+CH3COO]- 963.05828 295.5
[M+Na-2H]- 925.01910 310.5
[M]+ 904.04388 327.0
[M]- 904.04498 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.