CID 44149103

Einecs 277-800-3

Structural Information

Molecular Formula
C41H36N4O11S2
SMILES
CCOCCOC(=O)CCC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3O)[N+]#N)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N
InChI
InChI=1S/C41H34N4O11S2/c1-3-53-24-25-54-38(46)22-23-41(2,26-10-14-28(15-11-26)55-57(49,50)36-8-4-6-32-30(36)18-20-34(44-42)39(32)47)27-12-16-29(17-13-27)56-58(51,52)37-9-5-7-33-31(37)19-21-35(45-43)40(33)48/h4-21H,3,22-25H2,1-2H3/p+2
InChIKey
AZNVEXKTXPOVCB-UHFFFAOYSA-P
Compound name
5-[4-[2-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]-5-(2-ethoxyethoxy)-5-oxopentan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.1822 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.18948 301.7
[M+Na]+ 847.17142 305.1
[M-H]- 823.17492 306.3
[M+NH4]+ 842.21602 295.6
[M+K]+ 863.14536 293.4
[M+H-H2O]+ 807.17946 285.6
[M+HCOO]- 869.18040 299.8
[M+CH3COO]- 883.19605 276.0
[M+Na-2H]- 845.15687 311.3
[M]+ 824.18165 297.7
[M]- 824.18275 297.7
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.