CID 3054595

Glycine, n-(4-((4-chlorobenzoyl)(2,6-dimethylphenyl)amino)-1-oxobutyl)-n-methyl-

Structural Information

Molecular Formula
C22H25ClN2O4
SMILES
CC1=C(C(=CC=C1)C)N(CCCC(=O)N(C)CC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H25ClN2O4/c1-15-6-4-7-16(2)21(15)25(22(29)17-9-11-18(23)12-10-17)13-5-8-19(26)24(3)14-20(27)28/h4,6-7,9-12H,5,8,13-14H2,1-3H3,(H,27,28)
InChIKey
NQRSCRTWXLHQNC-UHFFFAOYSA-N
Compound name
2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoyl-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

416.1503 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15758 199.1
[M+Na]+ 439.13952 203.6
[M-H]- 415.14302 206.8
[M+NH4]+ 434.18412 210.1
[M+K]+ 455.11346 200.7
[M+H-H2O]+ 399.14756 190.9
[M+HCOO]- 461.14850 216.4
[M+CH3COO]- 475.16415 234.4
[M+Na-2H]- 437.12497 196.0
[M]+ 416.14975 205.6
[M]- 416.15085 205.6
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