CID 454583

144790-60-3

Structural Information

Molecular Formula
C32H24N2O16S6
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N2O16S6/c35-51(36,33-23-7-1-21-13-27(53(39,40)41)17-31(29(21)15-23)55(45,46)47)25-9-3-19(4-10-25)20-5-11-26(12-6-20)52(37,38)34-24-8-2-22-14-28(54(42,43)44)18-32(30(22)16-24)56(48,49)50/h1-18,33-34H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
ATGSWBBJPPRPGH-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(6,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]phenyl]sulfonylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

883.945 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.95228 249.1
[M+Na]+ 906.93422 265.8
[M-H]- 882.93772 255.5
[M+NH4]+ 901.97882 257.2
[M+K]+ 922.90816 249.9
[M+H-H2O]+ 866.94226 239.9
[M+HCOO]- 928.94320 258.6
[M+CH3COO]- 942.95885 261.4
[M+Na-2H]- 904.91967 266.1
[M]+ 883.94445 288.0
[M]- 883.94555 288.0
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.