CID 13118156

104393-11-5

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H26N4O3/c1-2-28-21(27)17-6-8-18(9-7-17)23-20(26)10-12-24-13-15-25(16-14-24)19-5-3-4-11-22-19/h3-9,11H,2,10,12-16H2,1H3,(H,23,26)
InChIKey
VCADFIIYGDTRFL-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

382.2005 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 193.0
[M+Na]+ 405.18972 204.4
[M+NH4]+ 400.23432 197.9
[M+K]+ 421.16366 197.9
[M-H]- 381.19322 196.5
[M+Na-2H]- 403.17517 200.0
[M]+ 382.19995 195.3
[M]- 382.20105 195.3
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