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]+ 361.20094 189.7
[M+Na]+ 383.18288 190.2
[M-H]- 359.18638 190.9
[M+NH4]+ 378.22748 197.8
[M+K]+ 399.15682 186.9
[M+H-H2O]+ 343.19092 181.4
[M+HCOO]- 405.19186 201.7
[M+CH3COO]- 419.20751 208.5
[M+Na-2H]- 381.16833 187.3
[M]+ 360.19311 187.6
[M]- 360.19421 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.