CID 382787

Nsc670467

Structural Information

Molecular Formula
C20H22O5
SMILES
CCCC1=CC(=O)OC2=C3[C@H]([C@@H]([C@H](OC3=CC(=C12)OCC#C)C)C)O
InChI
InChI=1S/C20H22O5/c1-5-7-13-9-16(21)25-20-17(13)14(23-8-6-2)10-15-18(20)19(22)11(3)12(4)24-15/h2,9-12,19,22H,5,7-8H2,1,3-4H3/t11-,12-,19+/m1/s1
InChIKey
AXNMOVFWRHUYBB-CLUVUEOHSA-N
Compound name
(8R,9S,10S)-10-hydroxy-8,9-dimethyl-4-propyl-5-prop-2-ynoxy-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.14673 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 177.4
[M+Na]+ 365.13595 190.0
[M-H]- 341.13945 181.2
[M+NH4]+ 360.18055 189.2
[M+K]+ 381.10989 184.5
[M+H-H2O]+ 325.14399 164.8
[M+HCOO]- 387.14493 187.8
[M+CH3COO]- 401.16058 219.6
[M+Na-2H]- 363.12140 179.7
[M]+ 342.14618 177.8
[M]- 342.14728 177.8
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.