CID 139596586

Ns00095139

Structural Information

Molecular Formula
C31H58O13
SMILES
CCCCCCCCCCOCCOCCOCCOC(COC(COC(CO)O/C=C/CO)O/C=C/CO)O/C=C/CO
InChI
InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-16-36-20-21-37-22-23-38-24-25-42-30(40-18-11-14-33)27-44-31(41-19-12-15-34)28-43-29(26-35)39-17-10-13-32/h10-12,17-19,29-35H,2-9,13-16,20-28H2,1H3/b17-10+,18-11+,19-12+
InChIKey
PIGZXSAUONHLSA-QUKKLUBMSA-N
Compound name
(E)-3-[1-[2-[2-[2-[2-(2-decoxyethoxy)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

638.38776 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.395036 262.4
[M+Na]+ 661.376978 260.7
[M-H]- 637.380484 254.3
[M+NH4]+ 656.421583 263.5
[M+K]+ 677.350918 259.2
[M+H-H2O]+ 621.385020 260.3
[M+HCOO]- 683.385961 261.2
[M+CH3COO]- 697.401611 254.0
[M+Na-2H]- 659.362426 242.4
[M]+ 638.38721142 260.2
[M]- 638.38830858 260.2
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.