CID 455634

Chembl304718

Structural Information

Molecular Formula
C24H18N2O16S4
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)C(=C1)S(=O)(=O)NC4=CC(=C(C(=C4)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C24H18N2O16S4/c27-21-15(23(29)30)7-11(9-19(21)45(37,38)39)25-43(33,34)17-5-1-3-13-14(17)4-2-6-18(13)44(35,36)26-12-8-16(24(31)32)22(28)20(10-12)46(40,41)42/h1-10,25-28H,(H,29,30)(H,31,32)(H,37,38,39)(H,40,41,42)
InChIKey
HBIYJBDQQDQJHB-UHFFFAOYSA-N
Compound name
5-[[5-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

717.9539 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.96118 227.5
[M+Na]+ 740.94312 240.1
[M-H]- 716.94662 231.8
[M+NH4]+ 735.98772 233.8
[M+K]+ 756.91706 226.6
[M+H-H2O]+ 700.95116 215.8
[M+HCOO]- 762.95210 235.7
[M+CH3COO]- 776.96775 239.4
[M+Na-2H]- 738.92857 248.4
[M]+ 717.95335 260.1
[M]- 717.95445 260.1
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

No patent data available for this compound.