CID 6369123

Nsc648764

Structural Information

Molecular Formula
C20H28O8
SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+
InChIKey
MMMUDYVKKPDZHS-FWTOVJONSA-N
Compound name
2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

0
Patents

396.1784 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18568 188.6
[M+Na]+ 419.16762 194.4
[M-H]- 395.17112 185.5
[M+NH4]+ 414.21222 192.7
[M+K]+ 435.14156 190.5
[M+H-H2O]+ 379.17566 175.1
[M+HCOO]- 441.17660 188.1
[M+CH3COO]- 455.19225 225.3
[M+Na-2H]- 417.15307 182.7
[M]+ 396.17785 179.1
[M]- 396.17895 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.