CID 122739

[(3r,4a'r,5's,7'r,9a'r)-2-formyl-5'-hydroxy-3-methyl-8'-methylene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate

Structural Information

Molecular Formula
C22H28O7
SMILES
CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)C
InChI
InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15-,16?,17+,20-,21?,22+/m0/s1
InChIKey
BUJZGALXYNSLEB-LNMOHGOKSA-N
Compound name
[(1R,1'R,6R,7S,9R)-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

404.1835 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 189.0
[M+Na]+ 427.17272 194.9
[M-H]- 403.17622 193.2
[M+NH4]+ 422.21732 207.9
[M+K]+ 443.14666 192.1
[M+H-H2O]+ 387.18076 184.6
[M+HCOO]- 449.18170 195.9
[M+CH3COO]- 463.19735 222.3
[M+Na-2H]- 425.15817 189.4
[M]+ 404.18295 187.5
[M]- 404.18405 187.5
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.