CID 131752941

Methyl helianthenoate f glucoside

Structural Information

Molecular Formula
C17H22O8
SMILES
COC(=O)CCC#CC#C/C=C\COC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-
InChIKey
KMCLOJYUKASTFN-VURMDHGXSA-N
Compound name
methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.13147 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.138746 175.2
[M+Na]+ 377.120688 182.8
[M-H]- 353.124194 174.2
[M+NH4]+ 372.165293 181.5
[M+K]+ 393.094628 179.6
[M+H-H2O]+ 337.128730 161.6
[M+HCOO]- 399.129671 178.0
[M+CH3COO]- 413.145321 221.5
[M+Na-2H]- 375.106136 172.1
[M]+ 354.13092142 167.9
[M]- 354.13201858 167.9
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.