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

6
Patents

357.194 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.201276 188.2
[M+Na]+ 380.183218 190.6
[M-H]- 356.186724 193.5
[M+NH4]+ 375.227823 199.7
[M+K]+ 396.157158 188.5
[M+H-H2O]+ 340.191260 178.7
[M+HCOO]- 402.192201 209.1
[M+CH3COO]- 416.207851 218.8
[M+Na-2H]- 378.168666 188.5
[M]+ 357.19345142 192.4
[M]- 357.19454858 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.