CID 135619681

Dtxsid901337667

Structural Information

Molecular Formula
C28H19N5O11S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC(=C5)C(=O)O)C(=O)O)S(=O)(=O)O)O)N
InChI
InChI=1S/C28H19N5O11S2/c29-16-2-1-13-10-24(46(42,43)44)25(26(34)20(13)11-16)33-32-23-6-5-22(19-4-3-18(12-21(19)23)45(39,40)41)31-30-17-8-14(27(35)36)7-15(9-17)28(37)38/h1-12,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
YDKMTSABXYVZHM-UHFFFAOYSA-N
Compound name
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

665.05225 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.05953 234.6
[M+Na]+ 688.04147 240.9
[M+NH4]+ 683.08607 239.0
[M+K]+ 704.01541 238.5
[M-H]- 664.04497 233.0
[M+Na-2H]- 686.02692 258.5
[M]+ 665.05170 237.1
[M]- 665.05280 237.1
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