CID 3039692

51037-68-4

Structural Information

Molecular Formula
C25H32FN3O3
SMILES
CC(C)(C)NC(=O)OC(CCN1CCN(CC1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C25H32FN3O3/c1-25(2,3)27-24(31)32-22(23(30)19-9-11-20(26)12-10-19)13-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-12,22H,13-18H2,1-3H3,(H,27,31)
InChIKey
SSRDZEGALCDRTC-UHFFFAOYSA-N
Compound name
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

441.24277 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25005 208.6
[M+Na]+ 464.23199 209.4
[M-H]- 440.23549 212.3
[M+NH4]+ 459.27659 213.6
[M+K]+ 480.20593 205.1
[M+H-H2O]+ 424.24003 196.2
[M+HCOO]- 486.24097 219.8
[M+CH3COO]- 500.25662 232.6
[M+Na-2H]- 462.21744 206.9
[M]+ 441.24222 204.8
[M]- 441.24332 204.8
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