CID 71587264

Dinonoxynol-4 phosphate

Structural Information

Molecular Formula
C46H79O12P
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOC2=CC=C(C=C2)CCCCCCCCC
InChI
InChI=1S/C46H79O12P/c1-3-5-7-9-11-13-15-17-43-19-23-45(24-20-43)55-39-35-51-31-27-49-29-33-53-37-41-57-59(47,48)58-42-38-54-34-30-50-28-32-52-36-40-56-46-25-21-44(22-26-46)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-42H2,1-2H3,(H,47,48)
InChIKey
ZCPFGIIQTYTJMO-UHFFFAOYSA-N
Compound name
bis[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

854.53094 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.53822 299.8
[M+Na]+ 877.52016 296.8
[M+NH4]+ 872.56476 301.2
[M+K]+ 893.49410 299.1
[M-H]- 853.52366 282.8
[M+Na-2H]- 875.50561 295.1
[M]+ 854.53039 295.7
[M]- 854.53149 295.7
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

patents stripe