CID 129901261

[4-(1-adamantyl)-2-quinolyl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C25H31N3O
SMILES
CN1CCN(CC1)C(=O)C2=NC3=CC=CC=C3C(=C2)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C25H31N3O/c1-27-6-8-28(9-7-27)24(29)23-13-21(20-4-2-3-5-22(20)26-23)25-14-17-10-18(15-25)12-19(11-17)16-25/h2-5,13,17-19H,6-12,14-16H2,1H3
InChIKey
LJBWYPGIGLGQIH-UHFFFAOYSA-N
Compound name
[4-(1-adamantyl)quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.2467 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.25398 188.0
[M+Na]+ 412.23592 186.8
[M-H]- 388.23942 184.2
[M+NH4]+ 407.28052 201.4
[M+K]+ 428.20986 180.3
[M+H-H2O]+ 372.24396 172.3
[M+HCOO]- 434.24490 184.2
[M+CH3COO]- 448.26055 190.8
[M+Na-2H]- 410.22137 192.9
[M]+ 389.24615 182.5
[M]- 389.24725 182.5
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

No patent data available for this compound.