CID 177643507

Chembl5595139

Structural Information

Molecular Formula
C23H30O5
SMILES
C1C=CC(=O)O[C@H]1CC(/C=C/C[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O)O
InChI
InChI=1S/C23H30O5/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/h1-4,6-10,13,15,19-22,24-26H,5,11-12,14,16-17H2/b10-4+,13-6+/t19-,20-,21?,22+/m0/s1
InChIKey
HAWZSMCQZFREJU-MIPAYREBSA-N
Compound name
(2R)-2-[(3E,6S,8S,11E)-2,6,8-trihydroxy-12-phenyldodeca-3,11-dienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.20932 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 197.6
[M+Na]+ 409.19854 197.6
[M-H]- 385.20204 198.6
[M+NH4]+ 404.24314 204.7
[M+K]+ 425.17248 193.3
[M+H-H2O]+ 369.20658 189.1
[M+HCOO]- 431.20752 209.2
[M+CH3COO]- 445.22317 213.1
[M+Na-2H]- 407.18399 194.2
[M]+ 386.20877 195.5
[M]- 386.20987 195.5
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.