CID 11740518

89226-49-3

Structural Information

Molecular Formula
C23H28N2O3
SMILES
CC(=O)CC(=O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3
InChIKey
YAQPWDDYTVXUQV-UHFFFAOYSA-N
Compound name
2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

380.21 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.217276 193.8
[M+Na]+ 403.199218 194.8
[M-H]- 379.202724 198.5
[M+NH4]+ 398.243823 201.1
[M+K]+ 419.173158 190.5
[M+H-H2O]+ 363.207260 181.9
[M+HCOO]- 425.208201 207.2
[M+CH3COO]- 439.223851 218.6
[M+Na-2H]- 401.184666 192.5
[M]+ 380.20945142 191.1
[M]- 380.21054858 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe