CID 177643103

Chembl5590284

Structural Information

Molecular Formula
C23H32O5
SMILES
C1C=CC(=O)O[C@H]1C[C@H](CCC[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O)O
InChI
InChI=1S/C23H32O5/c24-19(11-5-4-10-18-8-2-1-3-9-18)16-20(25)12-6-13-21(26)17-22-14-7-15-23(27)28-22/h1-4,7-10,15,19-22,24-26H,5-6,11-14,16-17H2/b10-4+/t19-,20-,21-,22+/m0/s1
InChIKey
RCNYYMDCMMZZHZ-XNVMKGFESA-N
Compound name
(2R)-2-[(E,2S,6S,8S)-2,6,8-trihydroxy-12-phenyldodec-11-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.22498 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 198.6
[M+Na]+ 411.21420 198.2
[M-H]- 387.21770 199.4
[M+NH4]+ 406.25880 205.6
[M+K]+ 427.18814 194.5
[M+H-H2O]+ 371.22224 190.0
[M+HCOO]- 433.22318 209.9
[M+CH3COO]- 447.23883 214.3
[M+Na-2H]- 409.19965 195.1
[M]+ 388.22443 197.2
[M]- 388.22553 197.2
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.