CID 483000

3-[(2,6-dimethoxy(3-pyridyl))diazenyl]-7-[({6-[(2,6-dimethoxy(3-pyridyl))diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C35H30N8O13S2
SMILES
COC1=NC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(N=C(C=C6)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C35H30N8O13S2/c1-53-27-11-9-23(33(38-27)55-3)40-42-29-25(57(47,48)49)15-17-13-19(5-7-21(17)31(29)44)36-35(46)37-20-6-8-22-18(14-20)16-26(58(50,51)52)30(32(22)45)43-41-24-10-12-28(54-2)39-34(24)56-4/h5-16,44-45H,1-4H3,(H2,36,37,46)(H,47,48,49)(H,50,51,52)
InChIKey
IWNNOMDEZKVBLN-UHFFFAOYSA-N
Compound name
3-[(2,6-dimethoxy-3-pyridinyl)diazenyl]-7-[[6-[(2,6-dimethoxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

834.1374 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.14468 278.2
[M+Na]+ 857.12662 289.4
[M-H]- 833.13012 278.8
[M+NH4]+ 852.17122 283.2
[M+K]+ 873.10056 275.3
[M+H-H2O]+ 817.13466 262.2
[M+HCOO]- 879.13560 283.8
[M+CH3COO]- 893.15125 286.4
[M+Na-2H]- 855.11207 300.3
[M]+ 834.13685 316.4
[M]- 834.13795 316.4
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

patents stripe