CID 76551288

Epijasminoside a

Structural Information

Molecular Formula
C16H26O7
SMILES
CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C
InChI
InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3
InChIKey
FOONTNRMWNJWCL-UHFFFAOYSA-N
Compound name
3,5,5-trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

330.16785 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17513 175.2
[M+Na]+ 353.15707 183.6
[M+NH4]+ 348.20167 180.8
[M+K]+ 369.13101 179.5
[M-H]- 329.16057 176.0
[M+Na-2H]- 351.14252 176.1
[M]+ 330.16730 176.3
[M]- 330.16840 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe