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 281.5
[M+Na]+ 928.01772 296.3
[M-H]- 904.02122 287.2
[M+NH4]+ 923.06232 289.0
[M+K]+ 943.99166 282.2
[M+H-H2O]+ 888.02576 270.3
[M+HCOO]- 950.02670 289.5
[M+CH3COO]- 964.04235 291.8
[M+Na-2H]- 926.00317 305.2
[M]+ 905.02795 321.3
[M]- 905.02905 321.3
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.