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

17
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

No literature data available for this compound.

Patent stripe

patents stripe