CID 193898

8,8a-deoxyoleandolide

Structural Information

Molecular Formula
C20H36O6
SMILES
C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C
InChI
InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1
InChIKey
OLPAVFVRSHWADO-KYEFFAPUSA-N
Compound name
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

136
Patents

372.2512 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.25848 187.1
[M+Na]+ 395.24042 195.3
[M+NH4]+ 390.28502 189.7
[M+K]+ 411.21436 192.6
[M-H]- 371.24392 187.7
[M+Na-2H]- 393.22587 184.3
[M]+ 372.25065 187.7
[M]- 372.25175 187.7
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

patents stripe