CID 379638

Nsc664397

Structural Information

Molecular Formula
C18H22O5
SMILES
CCCC1=CC(=O)OC2=C3[C@H]([C@H]([C@H](OC3=CC(=C12)OC)C)C)O
InChI
InChI=1S/C18H22O5/c1-5-6-11-7-14(19)23-18-15(11)12(21-4)8-13-16(18)17(20)9(2)10(3)22-13/h7-10,17,20H,5-6H2,1-4H3/t9-,10+,17-/m0/s1
InChIKey
CDGJXDVGBGPOLF-GBNMTWHSSA-N
Compound name
(8R,9R,10S)-10-hydroxy-5-methoxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

318.14673 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 173.4
[M+Na]+ 341.13595 183.6
[M-H]- 317.13945 179.7
[M+NH4]+ 336.18055 187.8
[M+K]+ 357.10989 182.4
[M+H-H2O]+ 301.14399 166.5
[M+HCOO]- 363.14493 189.2
[M+CH3COO]- 377.16058 210.8
[M+Na-2H]- 339.12140 177.5
[M]+ 318.14618 179.9
[M]- 318.14728 179.9
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.