CID 57964460

1000036-77-0

Structural Information

Molecular Formula
C23H34N4O2
SMILES
COCCC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)
InChIKey
PLMAPPWZOQMTBI-UHFFFAOYSA-N
Compound name
N-[4-[2-[4-(3-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxypropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

21
Patents

398.2682 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.27548 194.5
[M+Na]+ 421.25742 196.9
[M-H]- 397.26092 196.7
[M+NH4]+ 416.30202 200.3
[M+K]+ 437.23136 190.0
[M+H-H2O]+ 381.26546 176.6
[M+HCOO]- 443.26640 203.5
[M+CH3COO]- 457.28205 233.0
[M+Na-2H]- 419.24287 192.0
[M]+ 398.26765 183.4
[M]- 398.26875 183.4
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