CID 3070714

86819-22-9

Structural Information

Molecular Formula
C23H28ClNO5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)Cl)OC(=O)CCC(=O)O
InChI
InChI=1S/C23H28ClNO5/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
LMCRNNXUEWLIIY-UHFFFAOYSA-N
Compound name
4-[1-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-3-(dimethylamino)propan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.1656 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17288 203.3
[M+Na]+ 456.15482 206.7
[M-H]- 432.15832 208.9
[M+NH4]+ 451.19942 212.9
[M+K]+ 472.12876 203.2
[M+H-H2O]+ 416.16286 194.8
[M+HCOO]- 478.16380 218.7
[M+CH3COO]- 492.17945 231.0
[M+Na-2H]- 454.14027 200.8
[M]+ 433.16505 211.3
[M]- 433.16615 211.3
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.