CID 136075838

Dtxsid30889461

Structural Information

Molecular Formula
C26H21N3O8S3
SMILES
CCOC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)C4=NC5=C(S4)C=C(C=C5)C)S(=O)(=O)O
InChI
InChI=1S/C26H21N3O8S3/c1-3-37-20-13-18(39(31,32)33)11-16-12-22(40(34,35)36)24(25(30)23(16)20)29-28-17-7-5-15(6-8-17)26-27-19-9-4-14(2)10-21(19)38-26/h4-13,30H,3H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKey
WGYAQHYFKWLNEF-UHFFFAOYSA-N
Compound name
5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.0491 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.05638 235.9
[M+Na]+ 622.03832 243.6
[M-H]- 598.04182 243.2
[M+NH4]+ 617.08292 239.8
[M+K]+ 638.01226 237.3
[M+H-H2O]+ 582.04636 228.9
[M+HCOO]- 644.04730 241.4
[M+CH3COO]- 658.06295 254.1
[M+Na-2H]- 620.02377 244.9
[M]+ 599.04855 245.4
[M]- 599.04965 245.4
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

No patent data available for this compound.