CID 3054600

Beta-alanine, n-(n-(4-chlorobenzoyl)-n-(2,6-dimethylphenyl)glycyl)-

Structural Information

Molecular Formula
C20H21ClN2O4
SMILES
CC1=C(C(=CC=C1)C)N(CC(=O)NCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H21ClN2O4/c1-13-4-3-5-14(2)19(13)23(12-17(24)22-11-10-18(25)26)20(27)15-6-8-16(21)9-7-15/h3-9H,10-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKey
REGANOKEQYEJEF-UHFFFAOYSA-N
Compound name
3-[[2-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.119 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12628 190.6
[M+Na]+ 411.10822 201.5
[M+NH4]+ 406.15282 195.8
[M+K]+ 427.08216 196.0
[M-H]- 387.11172 193.6
[M+Na-2H]- 409.09367 196.0
[M]+ 388.11845 193.0
[M]- 388.11955 193.0
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