CID 6439709

85493-98-7

Structural Information

Molecular Formula
C22H23FO3
SMILES
CC1=CC(=C(C(=C1)C2=CC(=C(C=C2)F)C)/C=C/[C@@H]3C[C@H](CC(=O)O3)O)C
InChI
InChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3/b6-5+/t17-,18-/m1/s1
InChIKey
BNIBDNOALUGLCI-PJHKVULZSA-N
Compound name
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

354.16312 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17040 185.8
[M+Na]+ 377.15234 193.8
[M-H]- 353.15584 193.8
[M+NH4]+ 372.19694 197.3
[M+K]+ 393.12628 188.7
[M+H-H2O]+ 337.16038 176.3
[M+HCOO]- 399.16132 201.8
[M+CH3COO]- 413.17697 215.8
[M+Na-2H]- 375.13779 183.7
[M]+ 354.16257 184.0
[M]- 354.16367 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe