CID 136714772

Dtxsid20863816

Structural Information

Molecular Formula
C29H21N5O10S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C4C=C(C=C(C4=C3N)O)S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C29H21N5O10S2/c30-28-23(14-26(46(42,43)44)22-12-20(45(39,40)41)13-25(36)27(22)28)34-32-18-7-3-16(4-8-18)15-1-5-17(6-2-15)31-33-19-9-10-24(35)21(11-19)29(37)38/h1-14,35-36H,30H2,(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
IWESGYJQEYDNBR-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(1-amino-8-hydroxy-4,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.073 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.080276 249.8
[M+Na]+ 686.062218 261.5
[M-H]- 662.065724 252.3
[M+NH4]+ 681.106823 255.8
[M+K]+ 702.036158 250.9
[M+H-H2O]+ 646.070260 233.8
[M+HCOO]- 708.071201 257.1
[M+CH3COO]- 722.086851 277.7
[M+Na-2H]- 684.047666 275.7
[M]+ 663.07245142 287.9
[M]- 663.07354858 287.9
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.