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 190.7
[M+Na]+ 411.10822 195.9
[M-H]- 387.11172 197.2
[M+NH4]+ 406.15282 202.2
[M+K]+ 427.08216 192.0
[M+H-H2O]+ 371.11626 183.0
[M+HCOO]- 433.11720 208.1
[M+CH3COO]- 447.13285 225.4
[M+Na-2H]- 409.09367 189.2
[M]+ 388.11845 195.1
[M]- 388.11955 195.1
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