CID 134817093

[(4r,7r)-4-[(1e)-7-hydroxy-6-(hydroxymethyl)-2-methyl-hepta-1,5-dienyl]-2,10-dioxo-3-oxaspiro[4.5]decan-7-yl] acetate

Structural Information

Molecular Formula
C20H28O7
SMILES
C/C(=C\[C@@H]1C2(C[C@@H](CCC2=O)OC(=O)C)CC(=O)O1)/CCC=C(CO)CO
InChI
InChI=1S/C20H28O7/c1-13(4-3-5-15(11-21)12-22)8-18-20(10-19(25)27-18)9-16(26-14(2)23)6-7-17(20)24/h5,8,16,18,21-22H,3-4,6-7,9-12H2,1-2H3/b13-8+/t16-,18-,20?/m1/s1
InChIKey
JTVHVZCDKTYQHI-LJHBKMCGSA-N
Compound name
[(1R,9R)-1-[(1E)-7-hydroxy-6-(hydroxymethyl)-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1835 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 189.5
[M+Na]+ 403.17272 192.0
[M-H]- 379.17622 191.4
[M+NH4]+ 398.21732 202.4
[M+K]+ 419.14666 189.9
[M+H-H2O]+ 363.18076 184.8
[M+HCOO]- 425.18170 200.6
[M+CH3COO]- 439.19735 212.3
[M+Na-2H]- 401.15817 184.8
[M]+ 380.18295 188.2
[M]- 380.18405 188.2
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

No patent data available for this compound.