CID 3078713

Benzenepropanoic acid, 2-(4-((4-(acetylamino)-1-oxobutyl)amino)-1-oxobutyl)-5-chloro-, ethyl ester

Structural Information

Molecular Formula
C21H29ClN2O5
SMILES
CCOC(=O)CCC1=C(C=CC(=C1)Cl)C(=O)CCCNC(=O)CCCNC(=O)C
InChI
InChI=1S/C21H29ClN2O5/c1-3-29-21(28)11-8-16-14-17(22)9-10-18(16)19(26)6-4-13-24-20(27)7-5-12-23-15(2)25/h9-10,14H,3-8,11-13H2,1-2H3,(H,23,25)(H,24,27)
InChIKey
NVLWSBXUBWDNTR-UHFFFAOYSA-N
Compound name
ethyl 3-[2-[4-(4-acetamidobutanoylamino)butanoyl]-5-chlorophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

424.1765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18378 202.7
[M+Na]+ 447.16572 205.7
[M-H]- 423.16922 205.0
[M+NH4]+ 442.21032 212.9
[M+K]+ 463.13966 201.8
[M+H-H2O]+ 407.17376 195.2
[M+HCOO]- 469.17470 218.8
[M+CH3COO]- 483.19035 231.7
[M+Na-2H]- 445.15117 199.0
[M]+ 424.17595 210.1
[M]- 424.17705 210.1
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