CID 131752978

Methyl (3x,4e,10r)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside

Structural Information

Molecular Formula
C19H24O9
SMILES
COC(=O)CC(/C=C/C#CC#CC(C=C)OC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C19H24O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,6,8,12-14,16-21,23-25H,1,10-11H2,2H3/b8-6+
InChIKey
CDSGJPSZVQMWJQ-SOFGYWHQSA-N
Compound name
methyl (4E)-3-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-4,11-dien-6,8-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.14203 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14931 186.6
[M+Na]+ 419.13125 192.8
[M-H]- 395.13475 184.4
[M+NH4]+ 414.17585 190.9
[M+K]+ 435.10519 189.9
[M+H-H2O]+ 379.13929 173.0
[M+HCOO]- 441.14023 186.8
[M+CH3COO]- 455.15588 226.4
[M+Na-2H]- 417.11670 180.6
[M]+ 396.14148 178.0
[M]- 396.14258 178.0
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.