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]+ 307.128856 170.8
[M+Na]+ 329.110798 174.1
[M-H]- 305.114304 172.4
[M+NH4]+ 324.155403 183.7
[M+K]+ 345.084738 172.6
[M+H-H2O]+ 289.118840 163.2
[M+HCOO]- 351.119781 191.7
[M+CH3COO]- 365.135431 206.9
[M+Na-2H]- 327.096246 170.4
[M]+ 306.12103142 171.3
[M]- 306.12212858 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.