CID 139595165

Ns00095144

Structural Information

Molecular Formula
C41H78O18
SMILES
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOC(COC(COC(CO)O/C=C/CO)O/C=C/CO)O/C=C/CO
InChI
InChI=1S/C41H78O18/c1-2-3-4-5-6-7-8-9-16-46-20-21-47-22-23-48-24-25-49-26-27-50-28-29-51-30-31-52-32-33-53-34-35-57-40(55-18-11-14-43)37-59-41(56-19-12-15-44)38-58-39(36-45)54-17-10-13-42/h10-12,17-19,39-45H,2-9,13-16,20-38H2,1H3/b17-10+,18-11+,19-12+
InChIKey
GWZMFBMIMVXUKW-QUKKLUBMSA-N
Compound name
(E)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(E)-3-hydroxyprop-1-enoxy]ethoxy]-2-[(E)-3-hydroxyprop-1-enoxy]ethoxy]-2-hydroxyethoxy]prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.5188 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.526076 321.2
[M+Na]+ 881.508018 315.1
[M-H]- 857.511524 312.2
[M+NH4]+ 876.552623 325.6
[M+K]+ 897.481958 317.0
[M+H-H2O]+ 841.516060 318.3
[M+HCOO]- 903.517001 315.0
[M+CH3COO]- 917.532651 287.6
[M+Na-2H]- 879.493466 294.5
[M]+ 858.51825142 324.2
[M]- 858.51934858 324.2
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.