CID 3070712

86819-21-8

Structural Information

Molecular Formula
C23H28FNO5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)F)OC(=O)CCC(=O)O
InChI
InChI=1S/C23H28FNO5/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27)
InChIKey
RIFKFGAGOHHLNZ-UHFFFAOYSA-N
Compound name
4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.19516 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20244 201.6
[M+Na]+ 440.18438 204.1
[M-H]- 416.18788 205.7
[M+NH4]+ 435.22898 210.7
[M+K]+ 456.15832 201.9
[M+H-H2O]+ 400.19242 191.0
[M+HCOO]- 462.19336 220.2
[M+CH3COO]- 476.20901 230.2
[M+Na-2H]- 438.16983 198.6
[M]+ 417.19461 205.9
[M]- 417.19571 205.9
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

No patent data available for this compound.