CID 25079880

2,3,4,4'-tetrakis(6-diazo-5,6-dihydro-5-oxo-1-naphthylsulfonato)benzophenone

Structural Information

Molecular Formula
C53H30N8O17S4
SMILES
C1=CC2=C(C=CC(=C2O)[N+]#N)C(=C1)S(=O)(=O)OC3=CC=C(C=C3)C(=O)C4=C(C(=C(C=C4)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N)OS(=O)(=O)C7=CC=CC8=C7C=CC(=C8O)[N+]#N)OS(=O)(=O)C9=CC=CC1=C9C=CC(=C1O)[N+]#N
InChI
InChI=1S/C53H26N8O17S4/c54-58-38-22-17-29-33(48(38)63)5-1-9-43(29)79(67,68)75-28-15-13-27(14-16-28)47(62)37-21-26-42(76-80(69,70)44-10-2-6-34-30(44)18-23-39(59-55)49(34)64)53(78-82(73,74)46-12-4-8-36-32(46)20-25-41(61-57)51(36)66)52(37)77-81(71,72)45-11-3-7-35-31(45)19-24-40(60-56)50(35)65/h1-26H/p+4
InChIKey
STXUFDWHOVMURV-UHFFFAOYSA-R
Compound name
1-hydroxy-5-[4-[2,3,4-tris[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]benzoyl]phenoxy]sulfonylnaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1178.0612 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.0685 316.2
[M+Na]+ 1201.0504 318.7
[M-H]- 1177.0539 312.7
[M+NH4]+ 1196.0950 316.6
[M+K]+ 1217.0244 315.4
[M+H-H2O]+ 1161.0585 313.4
[M+HCOO]- 1223.0594 316.5
[M+CH3COO]- 1237.0751 316.6
[M+Na-2H]- 1199.0359 319.6
[M]+ 1178.0607 327.7
[M]- 1178.0617 327.7
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.