CID 3049488

Glycine, n-(3-(4-(3-methylbutoxy)phenyl)-3-oxopropyl)-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCOC(=O)CNCCC(=O)C1=CC=C(C=C1)OCCC(C)C
InChI
InChI=1S/C18H27NO4/c1-4-22-18(21)13-19-11-9-17(20)15-5-7-16(8-6-15)23-12-10-14(2)3/h5-8,14,19H,4,9-13H2,1-3H3
InChIKey
KLJIUVQBHWFUOG-UHFFFAOYSA-N
Compound name
ethyl 2-[[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.194 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 180.0
[M+Na]+ 344.18322 183.2
[M-H]- 320.18672 182.4
[M+NH4]+ 339.22782 193.7
[M+K]+ 360.15716 181.6
[M+H-H2O]+ 304.19126 172.1
[M+HCOO]- 366.19220 200.8
[M+CH3COO]- 380.20785 212.7
[M+Na-2H]- 342.16867 179.3
[M]+ 321.19345 185.2
[M]- 321.19455 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.