CID 120939

Fc 669

Structural Information

Molecular Formula
C26H36N2O2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)C(C)N2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C26H36N2O2/c1-19(2)23-12-9-13-24(20(3)4)25(23)30-26(29)21(5)28-16-14-27(15-17-28)18-22-10-7-6-8-11-22/h6-13,19-21H,14-18H2,1-5H3
InChIKey
NNDGVKCHTROHAP-UHFFFAOYSA-N
Compound name
[2,6-di(propan-2-yl)phenyl] 2-(4-benzylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.27768 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.284956 204.2
[M+Na]+ 431.266898 205.3
[M-H]- 407.270404 209.2
[M+NH4]+ 426.311503 211.1
[M+K]+ 447.240838 201.0
[M+H-H2O]+ 391.274940 192.7
[M+HCOO]- 453.275881 215.2
[M+CH3COO]- 467.291531 229.4
[M+Na-2H]- 429.252346 198.8
[M]+ 408.27713142 202.1
[M]- 408.27822858 202.1
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

No patent data available for this compound.