CID 106554

68084-23-1

Structural Information

Molecular Formula
C34H27N5O17S4
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)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H27N5O17S4/c1-55-24-10-15(3-6-20(24)36-38-22-8-5-19-26(58(46,47)48)14-27(59(49,50)51)31(35)30(19)33(22)41)16-4-7-21(25(11-16)56-2)37-39-32-28(60(52,53)54)12-17-9-18(57(43,44)45)13-23(40)29(17)34(32)42/h3-14,40-42H,35H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
YUIBLTWBNLGISF-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[4-[(1,8-dihydroxy-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

905.0285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.03578 261.1
[M+Na]+ 928.01772 268.7
[M+NH4]+ 923.06232 266.2
[M+K]+ 943.99166 267.3
[M-H]- 904.02122 261.2
[M+Na-2H]- 926.00317 288.7
[M]+ 905.02795 264.7
[M]- 905.02905 264.7
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.