CID 3070722

(1-((dimethylamino)methyl)-2-(2-(2-phenylethyl)phenoxy)ethoxy)acetic acid hydrochloride

Structural Information

Molecular Formula
C21H27NO4
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC=CC=C2)OCC(=O)O
InChI
InChI=1S/C21H27NO4/c1-22(2)14-19(25-16-21(23)24)15-26-20-11-7-6-10-18(20)13-12-17-8-4-3-5-9-17/h3-11,19H,12-16H2,1-2H3,(H,23,24)
InChIKey
XPFCBFOTOBVLQQ-UHFFFAOYSA-N
Compound name
2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

357.194 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 188.2
[M+Na]+ 380.18322 190.6
[M-H]- 356.18672 193.5
[M+NH4]+ 375.22782 199.7
[M+K]+ 396.15716 188.5
[M+H-H2O]+ 340.19126 178.7
[M+HCOO]- 402.19220 209.1
[M+CH3COO]- 416.20785 218.8
[M+Na-2H]- 378.16867 188.5
[M]+ 357.19345 192.4
[M]- 357.19455 192.4
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.