CID 6449065

Beta-alanine, n-(2-((4-(2-methylpropoxy)benzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CCOC(=O)CCNC(=O)/C(=C/C1=CC=CC=C1)/NC(=O)C2=CC=C(C=C2)OCC(C)C
InChI
InChI=1S/C25H30N2O5/c1-4-31-23(28)14-15-26-25(30)22(16-19-8-6-5-7-9-19)27-24(29)20-10-12-21(13-11-20)32-17-18(2)3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/b22-16-
InChIKey
MXTPNBVONUDCQN-JWGURIENSA-N
Compound name
ethyl 3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 209.6
[M+Na]+ 461.20470 209.7
[M-H]- 437.20820 214.4
[M+NH4]+ 456.24930 217.1
[M+K]+ 477.17864 207.3
[M+H-H2O]+ 421.21274 199.4
[M+HCOO]- 483.21368 228.9
[M+CH3COO]- 497.22933 235.0
[M+Na-2H]- 459.19015 206.2
[M]+ 438.21493 212.2
[M]- 438.21603 212.2
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.