CID 109040

Einecs 262-565-1

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CC(=O)NC1=CC(=CC=C1)N(CCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19)
InChIKey
SXJIGSGZTVVZEB-UHFFFAOYSA-N
Compound name
methyl 3-(3-acetamido-N-(3-methoxy-3-oxopropyl)anilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

322.15286 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 176.1
[M+Na]+ 345.142078 179.7
[M-H]- 321.145584 180.3
[M+NH4]+ 340.186683 190.0
[M+K]+ 361.116018 180.2
[M+H-H2O]+ 305.150120 167.8
[M+HCOO]- 367.151061 199.6
[M+CH3COO]- 381.166711 215.3
[M+Na-2H]- 343.127526 176.3
[M]+ 322.15231142 181.6
[M]- 322.15340858 181.6
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

patents stripe