CID 161789

Einecs 251-737-1

Structural Information

Molecular Formula
C41H26N4O8S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)CC5=C(C6=CC=CC=C6C=C5)OS(=O)(=O)C7=CC=CC8=C7C=CC(=C8O)[N+]#N
InChI
InChI=1S/C41H24N4O8S2/c42-44-34-21-19-30-32(38(34)46)11-5-13-36(30)54(48,49)52-40-26(17-15-24-7-1-3-9-28(24)40)23-27-18-16-25-8-2-4-10-29(25)41(27)53-55(50,51)37-14-6-12-33-31(37)20-22-35(45-43)39(33)47/h1-22H,23H2/p+2
InChIKey
MPKLHPFITUIYEL-UHFFFAOYSA-P
Compound name
5-[2-[[1-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxynaphthalen-2-yl]methyl]naphthalen-1-yl]oxysulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

766.1192 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.12648 295.4
[M+Na]+ 789.10842 303.6
[M-H]- 765.11192 300.6
[M+NH4]+ 784.15302 292.2
[M+K]+ 805.08236 286.8
[M+H-H2O]+ 749.11646 279.5
[M+HCOO]- 811.11740 294.6
[M+CH3COO]- 825.13305 271.2
[M+Na-2H]- 787.09387 299.4
[M]+ 766.11865 290.5
[M]- 766.11975 290.5
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.