CID 3070708

86819-18-3

Structural Information

Molecular Formula
C23H29NO5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC=CC=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C23H29NO5/c1-24(2)16-20(29-23(27)15-14-22(25)26)17-28-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,20H,12-17H2,1-2H3,(H,25,26)
InChIKey
FMMQQWLSGGDVIT-UHFFFAOYSA-N
Compound name
4-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

399.20456 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 198.9
[M+Na]+ 422.19378 200.4
[M-H]- 398.19728 204.0
[M+NH4]+ 417.23838 208.5
[M+K]+ 438.16772 198.6
[M+H-H2O]+ 382.20182 189.1
[M+HCOO]- 444.20276 218.5
[M+CH3COO]- 458.21841 226.3
[M+Na-2H]- 420.17923 197.2
[M]+ 399.20401 203.8
[M]- 399.20511 203.8
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.