CID 177642408

Chembl5594628

Structural Information

Molecular Formula
C23H28O4
SMILES
C1C=CC(=O)O[C@H]1/C=C/C=C/C[C@@H](C[C@H](CC/C=C/C2=CC=CC=C2)O)O
InChI
InChI=1S/C23H28O4/c24-20(13-5-2-6-15-22-16-9-17-23(26)27-22)18-21(25)14-8-7-12-19-10-3-1-4-11-19/h1-7,9-12,15,17,20-22,24-25H,8,13-14,16,18H2/b5-2+,12-7+,15-6+/t20-,21-,22-/m0/s1
InChIKey
KRBARPNASAVMNP-UBKKNSJISA-N
Compound name
(2R)-2-[(1E,3E,6S,8S,11E)-6,8-dihydroxy-12-phenyldodeca-1,3,11-trienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 193.7
[M+Na]+ 391.18798 195.0
[M-H]- 367.19148 196.0
[M+NH4]+ 386.23258 202.4
[M+K]+ 407.16192 189.5
[M+H-H2O]+ 351.19602 185.1
[M+HCOO]- 413.19696 207.8
[M+CH3COO]- 427.21261 210.9
[M+Na-2H]- 389.17343 191.7
[M]+ 368.19821 191.7
[M]- 368.19931 191.7
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.