CID 15102684

5-deoxystrigol

Structural Information

Molecular Formula
C19H22O5
SMILES
CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CCC4)(C)C
InChI
InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1
InChIKey
QXTUQXRFEBHUBA-DYLOANJQSA-N
Compound name
(3E,3aR,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

93
Patents

330.14673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 174.6
[M+Na]+ 353.13595 183.5
[M+NH4]+ 348.18055 183.4
[M+K]+ 369.10989 182.6
[M-H]- 329.13945 178.9
[M+Na-2H]- 351.12140 174.7
[M]+ 330.14618 177.0
[M]- 330.14728 177.0
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