CID 177642103

Chembl5593855

Structural Information

Molecular Formula
C21H28O5
SMILES
C1C=CC(=O)O[C@H]1C[C@H](C[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O)O
InChI
InChI=1S/C21H28O5/c22-17(10-5-4-9-16-7-2-1-3-8-16)13-18(23)14-19(24)15-20-11-6-12-21(25)26-20/h1-4,6-9,12,17-20,22-24H,5,10-11,13-15H2/b9-4+/t17-,18+,19-,20+/m0/s1
InChIKey
XMEJMCWJWKJZMI-KWPRNMGYSA-N
Compound name
(2R)-2-[(E,2S,4R,6S)-2,4,6-trihydroxy-10-phenyldec-9-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.200936 189.7
[M+Na]+ 383.182878 190.2
[M-H]- 359.186384 190.9
[M+NH4]+ 378.227483 197.8
[M+K]+ 399.156818 186.9
[M+H-H2O]+ 343.190920 181.4
[M+HCOO]- 405.191861 201.7
[M+CH3COO]- 419.207511 208.5
[M+Na-2H]- 381.168326 187.3
[M]+ 360.19311142 187.6
[M]- 360.19420858 187.6
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.