CID 177642868

Chembl5593417

Structural Information

Molecular Formula
C19H24O4
SMILES
C1C=CC(=O)O[C@H]1C[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O
InChI
InChI=1S/C19H24O4/c20-16(10-5-4-9-15-7-2-1-3-8-15)13-17(21)14-18-11-6-12-19(22)23-18/h1-4,6-9,12,16-18,20-21H,5,10-11,13-14H2/b9-4+/t16-,17+,18+/m0/s1
InChIKey
WTQNXTLTZHFGOL-IJJSMBQGSA-N
Compound name
(2R)-2-[(E,2R,4S)-2,4-dihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 177.7
[M+Na]+ 339.15667 180.0
[M-H]- 315.16017 180.7
[M+NH4]+ 334.20127 188.6
[M+K]+ 355.13061 176.7
[M+H-H2O]+ 299.16471 169.7
[M+HCOO]- 361.16565 192.7
[M+CH3COO]- 375.18130 201.7
[M+Na-2H]- 337.14212 177.9
[M]+ 316.16690 175.9
[M]- 316.16800 175.9
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.