CID 3078712

Glycine, n-(3-(2-(4-(acetylamino)-1-oxobutyl)-5-chlorophenyl)-1-oxopropyl)-, ethyl ester

Structural Information

Molecular Formula
C19H25ClN2O5
SMILES
CCOC(=O)CNC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)C
InChI
InChI=1S/C19H25ClN2O5/c1-3-27-19(26)12-22-18(25)9-6-14-11-15(20)7-8-16(14)17(24)5-4-10-21-13(2)23/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,21,23)(H,22,25)
InChIKey
JWBNKWGRNNHZIH-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.1452 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15248 193.6
[M+Na]+ 419.13442 197.5
[M-H]- 395.13792 196.4
[M+NH4]+ 414.17902 205.0
[M+K]+ 435.10836 194.0
[M+H-H2O]+ 379.14246 186.6
[M+HCOO]- 441.14340 210.5
[M+CH3COO]- 455.15905 225.9
[M+Na-2H]- 417.11987 190.9
[M]+ 396.14465 200.3
[M]- 396.14575 200.3
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

patents stripe