CID 177645605

Chembl5594565

Structural Information

Molecular Formula
C21H26O4
SMILES
C1C=CC(=O)O[C@H]1/C=C/C[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O
InChI
InChI=1S/C21H26O4/c22-18(11-5-4-10-17-8-2-1-3-9-17)16-19(23)12-6-13-20-14-7-15-21(24)25-20/h1-4,6-10,13,15,18-20,22-23H,5,11-12,14,16H2/b10-4+,13-6+/t18-,19-,20-/m0/s1
InChIKey
YFZLOXRDAILZJI-GQUQAWAPSA-N
Compound name
(2R)-2-[(1E,4S,6S,9E)-4,6-dihydroxy-10-phenyldeca-1,9-dienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1831 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 185.7
[M+Na]+ 365.17232 187.5
[M-H]- 341.17582 188.4
[M+NH4]+ 360.21692 195.5
[M+K]+ 381.14626 183.2
[M+H-H2O]+ 325.18036 177.4
[M+HCOO]- 387.18130 200.3
[M+CH3COO]- 401.19695 206.3
[M+Na-2H]- 363.15777 184.9
[M]+ 342.18255 183.9
[M]- 342.18365 183.9
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.