CID 13672115

104416-86-6

Structural Information

Molecular Formula
C28H37N5O
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=CC=C4)C5CCCCC5
InChI
InChI=1S/C28H37N5O/c1-23-13-14-29-27(21-23)31-19-17-30(18-20-31)15-8-16-32-28(34)22-26(24-9-4-2-5-10-24)33(32)25-11-6-3-7-12-25/h3,6-7,11-14,21-22,24H,2,4-5,8-10,15-20H2,1H3
InChIKey
PZPDMYTVUYJXSW-UHFFFAOYSA-N
Compound name
5-cyclohexyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

459.2998 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.30708 218.6
[M+Na]+ 482.28902 220.9
[M-H]- 458.29252 225.3
[M+NH4]+ 477.33362 220.2
[M+K]+ 498.26296 211.9
[M+H-H2O]+ 442.29706 202.3
[M+HCOO]- 504.29800 227.0
[M+CH3COO]- 518.31365 222.6
[M+Na-2H]- 480.27447 212.7
[M]+ 459.29925 211.2
[M]- 459.30035 211.2
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