CID 455376

Chembl7256

Structural Information

Molecular Formula
C22H30N4O2
SMILES
CC1=CC(=CC(=C1OC)C)C(=O)N2CCN(CC2)C3=C(C=CC=N3)NC(C)C
InChI
InChI=1S/C22H30N4O2/c1-15(2)24-19-7-6-8-23-21(19)25-9-11-26(12-10-25)22(27)18-13-16(3)20(28-5)17(4)14-18/h6-8,13-15,24H,9-12H2,1-5H3
InChIKey
HWRZDBIPSJPLTJ-UHFFFAOYSA-N
Compound name
(4-methoxy-3,5-dimethylphenyl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

382.23688 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.24416 197.4
[M+Na]+ 405.22610 201.9
[M-H]- 381.22960 202.4
[M+NH4]+ 400.27070 204.4
[M+K]+ 421.20004 197.1
[M+H-H2O]+ 365.23414 185.5
[M+HCOO]- 427.23508 211.4
[M+CH3COO]- 441.25073 226.3
[M+Na-2H]- 403.21155 195.4
[M]+ 382.23633 195.9
[M]- 382.23743 195.9
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