CID 56842277

85098-69-7

Structural Information

Molecular Formula
C17H25NO5
SMILES
COC1=CC=C(C=C1)CCN(CCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C17H25NO5/c1-21-15-6-4-14(5-7-15)8-11-18(12-9-16(19)22-2)13-10-17(20)23-3/h4-7H,8-13H2,1-3H3
InChIKey
JUYUUZVXPTVXKA-UHFFFAOYSA-N
Compound name
methyl 3-[(3-methoxy-3-oxopropyl)-[2-(4-methoxyphenyl)ethyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.180556 177.9
[M+Na]+ 346.162498 181.8
[M-H]- 322.166004 181.8
[M+NH4]+ 341.207103 192.2
[M+K]+ 362.136438 182.0
[M+H-H2O]+ 306.170540 169.6
[M+HCOO]- 368.171481 200.8
[M+CH3COO]- 382.187131 213.6
[M+Na-2H]- 344.147946 178.3
[M]+ 323.17273142 185.9
[M]- 323.17382858 185.9
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.