CID 139597087

Ns00095140

Structural Information

Molecular Formula
C33H62O14
SMILES
CCCCCCCCCCOCCOCCOCCOCCOC(COC(COC(CO)O/C=C/CO)O/C=C/CO)O/C=C/CO
InChI
InChI=1S/C33H62O14/c1-2-3-4-5-6-7-8-9-16-38-20-21-39-22-23-40-24-25-41-26-27-45-32(43-18-11-14-35)29-47-33(44-19-12-15-36)30-46-31(28-37)42-17-10-13-34/h10-12,17-19,31-37H,2-9,13-16,20-30H2,1H3/b17-10+,18-11+,19-12+
InChIKey
SIPNKDPNAWGNQU-QUKKLUBMSA-N
Compound name
(E)-3-[1-[2-[2-[2-[2-[2-(2-decoxyethoxy)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

682.41394 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.421216 273.8
[M+Na]+ 705.403158 271.3
[M-H]- 681.406664 265.6
[M+NH4]+ 700.447763 275.6
[M+K]+ 721.377098 270.4
[M+H-H2O]+ 665.411200 271.6
[M+HCOO]- 727.412141 271.7
[M+CH3COO]- 741.427791 261.1
[M+Na-2H]- 703.388606 252.5
[M]+ 682.41339142 272.4
[M]- 682.41448858 272.4
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.