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

6
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

literature stripe

Patent stripe

patents stripe