CID 25079880

105641-66-5

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 322.8
[M+Na]+ 1201.0504 322.5
[M+NH4]+ 1196.0950 323.0
[M+K]+ 1217.0244 323.0
[M-H]- 1177.0539 322.3
[M+Na-2H]- 1199.0359 325.2
[M]+ 1178.0607 322.9
[M]- 1178.0617 322.9
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.