CID 6449056

172798-50-4

Structural Information

Molecular Formula
C15H18N2O5
SMILES
CC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)NCCC(=O)O
InChI
InChI=1S/C15H18N2O5/c1-10(18)17-13(15(21)16-8-7-14(19)20)9-11-3-5-12(22-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b13-9-
InChIKey
XBJBLALDXSAKCQ-LCYFTJDESA-N
Compound name
3-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12158 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12886 170.8
[M+Na]+ 329.11080 174.1
[M-H]- 305.11430 172.4
[M+NH4]+ 324.15540 183.7
[M+K]+ 345.08474 172.6
[M+H-H2O]+ 289.11884 163.2
[M+HCOO]- 351.11978 191.7
[M+CH3COO]- 365.13543 206.9
[M+Na-2H]- 327.09625 170.4
[M]+ 306.12103 171.3
[M]- 306.12213 171.3
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.