CID 3070724

86819-27-4

Structural Information

Molecular Formula
C22H29NO4
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC=CC=C2)OCCC(=O)O
InChI
InChI=1S/C22H29NO4/c1-23(2)16-20(26-15-14-22(24)25)17-27-21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,20H,12-17H2,1-2H3,(H,24,25)
InChIKey
MMXKPBKHJPPIGV-UHFFFAOYSA-N
Compound name
3-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

371.20966 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21694 192.7
[M+Na]+ 394.19888 194.7
[M-H]- 370.20238 197.9
[M+NH4]+ 389.24348 203.6
[M+K]+ 410.17282 192.4
[M+H-H2O]+ 354.20692 183.0
[M+HCOO]- 416.20786 213.3
[M+CH3COO]- 430.22351 221.8
[M+Na-2H]- 392.18433 192.5
[M]+ 371.20911 197.3
[M]- 371.21021 197.3
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

patents stripe