CID 165362639

Dtxsid301015188

Structural Information

Molecular Formula
C23H16ClN3O16S4
SMILES
C1=CC(=C(C=C1S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C(=CC(=C4)Cl)S(=O)(=O)O)O)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C23H16ClN3O16S4/c24-10-5-15(21(29)18(6-10)47(41,42)43)25-26-20-17(46(38,39)40)4-9-3-12(45(35,36)37)8-14(19(9)22(20)30)27-44(33,34)11-1-2-16(28)13(7-11)23(31)32/h1-8,27-30H,(H,31,32)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
DMOFNXJBKHVQRT-UHFFFAOYSA-N
Compound name
5-[[7-[(5-chloro-2-hydroxy-3-sulfophenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]sulfamoyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.9102 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.91748 221.7
[M+Na]+ 775.89942 234.8
[M-H]- 751.90292 225.9
[M+NH4]+ 770.94402 228.3
[M+K]+ 791.87336 221.7
[M+H-H2O]+ 735.90746 211.4
[M+HCOO]- 797.90840 230.3
[M+CH3COO]- 811.92405 234.1
[M+Na-2H]- 773.88487 245.2
[M]+ 752.90965 254.2
[M]- 752.91075 254.2
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.