CID 171119111

6-methyl-(2r,3s)-alpinone

Structural Information

Molecular Formula
C17H16O5
SMILES
CC1=C(C=C2C(=C1O)C(=O)[C@H]([C@H](O2)C3=CC=CC=C3)O)OC
InChI
InChI=1S/C17H16O5/c1-9-11(21-2)8-12-13(14(9)18)15(19)16(20)17(22-12)10-6-4-3-5-7-10/h3-8,16-18,20H,1-2H3/t16-,17-/m1/s1
InChIKey
SOOXHYFGJNEFTD-IAGOWNOFSA-N
Compound name
(2R,3S)-3,5-dihydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09976 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 166.5
[M+Na]+ 323.08898 175.7
[M-H]- 299.09248 173.1
[M+NH4]+ 318.13358 180.6
[M+K]+ 339.06292 173.0
[M+H-H2O]+ 283.09702 159.2
[M+HCOO]- 345.09796 183.9
[M+CH3COO]- 359.11361 201.9
[M+Na-2H]- 321.07443 170.0
[M]+ 300.09921 168.5
[M]- 300.10031 168.5
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.