CID 5281396

Strigol

Structural Information

Molecular Formula
C19H22O6
SMILES
CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C
InChI
InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1
InChIKey
VOFXXOPWCBSPAA-KCNJUGRMSA-N
Compound name
(3E,3aR,5S,8bS)-5-hydroxy-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
3
Annotation Hits

67
References

618
Patents

346.14163 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.148906 177.7
[M+Na]+ 369.130848 186.6
[M-H]- 345.134354 186.9
[M+NH4]+ 364.175453 197.6
[M+K]+ 385.104788 184.3
[M+H-H2O]+ 329.138890 176.4
[M+HCOO]- 391.139831 193.0
[M+CH3COO]- 405.155481 210.7
[M+Na-2H]- 367.116296 175.4
[M]+ 346.14108142 180.6
[M]- 346.14217858 180.6
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.