CID 131751966

Ethyl 7-epi-12-hydroxyjasmonate glucoside

Structural Information

Molecular Formula
C20H32O9
SMILES
CCOC(=O)CC1CCC(=O)C1C/C=C/CCOC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+
InChIKey
DALGUVBWVCFIPV-ONEGZZNKSA-N
Compound name
ethyl 2-[3-oxo-2-[(E)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

416.20462 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21190 196.4
[M+Na]+ 439.19384 198.2
[M-H]- 415.19734 197.0
[M+NH4]+ 434.23844 204.5
[M+K]+ 455.16778 196.4
[M+H-H2O]+ 399.20188 190.3
[M+HCOO]- 461.20282 206.4
[M+CH3COO]- 475.21847 217.4
[M+Na-2H]- 437.17929 189.9
[M]+ 416.20407 197.2
[M]- 416.20517 197.2
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

patents stripe