CID 493850

[(1s,6s,7r,7as)-4-methyl-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C20H28O6
SMILES
CC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)CC(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C20H28O6/c1-11(2)6-16(21)25-15-8-14-13(5)9-23-19(18(14)20(15)10-24-20)26-17(22)7-12(3)4/h8-9,11-12,15,18-19H,6-7,10H2,1-5H3/t15-,18+,19-,20+/m0/s1
InChIKey
BBKOORRFCXYDTR-JOCLIGHLSA-N
Compound name
[(1S,6S,7R,7aS)-4-methyl-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1886 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 185.3
[M+Na]+ 387.177818 192.6
[M-H]- 363.181324 193.3
[M+NH4]+ 382.222423 195.8
[M+K]+ 403.151758 192.9
[M+H-H2O]+ 347.185860 180.7
[M+HCOO]- 409.186801 198.7
[M+CH3COO]- 423.202451 219.5
[M+Na-2H]- 385.163266 184.5
[M]+ 364.18805142 195.2
[M]- 364.18914858 195.2
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

No patent data available for this compound.