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]+ 365.19588 185.3
[M+Na]+ 387.17782 192.6
[M-H]- 363.18132 193.3
[M+NH4]+ 382.22242 195.8
[M+K]+ 403.15176 192.9
[M+H-H2O]+ 347.18586 180.7
[M+HCOO]- 409.18680 198.7
[M+CH3COO]- 423.20245 219.5
[M+Na-2H]- 385.16327 184.5
[M]+ 364.18805 195.2
[M]- 364.18915 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.