CID 9910257

Rwj-25730

Structural Information

Molecular Formula
C25H36N4O2
SMILES
CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC=C(N3C)CN4CCCCC4=O
InChI
InChI=1S/C25H36N4O2/c1-20(2)31-24-9-5-4-8-23(24)28-16-14-27(15-17-28)18-21-11-12-22(26(21)3)19-29-13-7-6-10-25(29)30/h4-5,8-9,11-12,20H,6-7,10,13-19H2,1-3H3
InChIKey
BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Compound name
1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

424.2838 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29108 209.4
[M+Na]+ 447.27302 211.5
[M-H]- 423.27652 214.9
[M+NH4]+ 442.31762 214.5
[M+K]+ 463.24696 205.4
[M+H-H2O]+ 407.28106 195.8
[M+HCOO]- 469.28200 218.6
[M+CH3COO]- 483.29765 214.6
[M+Na-2H]- 445.25847 202.4
[M]+ 424.28325 204.4
[M]- 424.28435 204.4
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