CID 131752980

Methyl helianthenoate a glucoside

Structural Information

Molecular Formula
C19H24O8
SMILES
COC(=O)C/C=C\CC#CC#CC(C=C)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7-
InChIKey
MBJLYSAPIVPYNP-CLFYSBASSA-N
Compound name
methyl (3Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-3,11-dien-6,8-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.14713 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15441 182.8
[M+Na]+ 403.13635 189.7
[M-H]- 379.13985 181.5
[M+NH4]+ 398.18095 188.2
[M+K]+ 419.11029 186.2
[M+H-H2O]+ 363.14439 169.0
[M+HCOO]- 425.14533 184.5
[M+CH3COO]- 439.16098 225.5
[M+Na-2H]- 401.12180 178.0
[M]+ 380.14658 174.9
[M]- 380.14768 174.9
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.