CID 139597286

Ns00095138

Structural Information

Molecular Formula
C29H54O12
SMILES
CCCCCCCCCCOCCOCCOC(COC(COC(CO)O/C=C/CO)O/C=C/CO)O/C=C/CO
InChI
InChI=1S/C29H54O12/c1-2-3-4-5-6-7-8-9-16-34-20-21-35-22-23-39-28(37-18-11-14-31)25-41-29(38-19-12-15-32)26-40-27(24-33)36-17-10-13-30/h10-12,17-19,27-33H,2-9,13-16,20-26H2,1H3/b17-10+,18-11+,19-12+
InChIKey
UHFGQNYCPGMJGU-QUKKLUBMSA-N
Compound name
(E)-3-[1-[2-[2-[2-(2-decoxyethoxy)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

594.3615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.368776 251.1
[M+Na]+ 617.350718 250.3
[M-H]- 593.354224 243.2
[M+NH4]+ 612.395323 251.5
[M+K]+ 633.324658 248.1
[M+H-H2O]+ 577.358760 249.1
[M+HCOO]- 639.359701 250.9
[M+CH3COO]- 653.375351 246.7
[M+Na-2H]- 615.336166 232.5
[M]+ 594.36095142 248.3
[M]- 594.36204858 248.3
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.