CID 455619

Chembl292533

Structural Information

Molecular Formula
C30H22N2O16S6
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22N2O16S6/c33-49(34,31-19-9-7-17-11-21(51(37,38)39)15-29(25(17)13-19)53(43,44)45)27-5-1-3-23-24(27)4-2-6-28(23)50(35,36)32-20-10-8-18-12-22(52(40,41)42)16-30(26(18)14-20)54(46,47)48/h1-16,31-32H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
BOWNIAXCXVIONX-UHFFFAOYSA-N
Compound name
7-[[5-[(6,8-disulfonaphthalen-2-yl)sulfamoyl]naphthalen-1-yl]sulfonylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

857.9294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.93668 245.8
[M+Na]+ 880.91862 261.8
[M-H]- 856.92212 251.4
[M+NH4]+ 875.96322 253.6
[M+K]+ 896.89256 246.7
[M+H-H2O]+ 840.92666 237.4
[M+HCOO]- 902.92760 255.0
[M+CH3COO]- 916.94325 257.9
[M+Na-2H]- 878.90407 262.0
[M]+ 857.92885 283.4
[M]- 857.92995 283.4
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.