CID 131751872

Deacetylisovaltrate

Structural Information

Molecular Formula
C20H28O7
SMILES
CC(C)CC(=O)OCC1=COC(C2C1=CC(C23CO3)O)OC(=O)CC(C)C
InChI
InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3
InChIKey
XIQPIDYOUNZVOS-UHFFFAOYSA-N
Compound name
[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

380.1835 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 187.2
[M+Na]+ 403.17272 193.9
[M-H]- 379.17622 193.8
[M+NH4]+ 398.21732 196.3
[M+K]+ 419.14666 193.9
[M+H-H2O]+ 363.18076 182.9
[M+HCOO]- 425.18170 199.3
[M+CH3COO]- 439.19735 219.4
[M+Na-2H]- 401.15817 186.4
[M]+ 380.18295 196.9
[M]- 380.18405 196.9
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.