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 175.0
[M+Na]+ 353.15707 180.9
[M-H]- 329.16057 177.0
[M+NH4]+ 348.20167 187.6
[M+K]+ 369.13101 179.6
[M+H-H2O]+ 313.16511 169.8
[M+HCOO]- 375.16605 185.8
[M+CH3COO]- 389.18170 203.7
[M+Na-2H]- 351.14252 173.7
[M]+ 330.16730 174.0
[M]- 330.16840 174.0
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