CID 457871

Chembl292625

Structural Information

Molecular Formula
C26H34BrN3O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C26H34BrN3O/c1-19-5-4-6-20(2)24(19)25(31)29-17-13-26(3,14-18-29)30-15-11-23(12-16-30)28-22-9-7-21(27)8-10-22/h4-10,23,28H,11-18H2,1-3H3
InChIKey
UWYRPZAYLGOTBK-UHFFFAOYSA-N
Compound name
[4-[4-(4-bromoanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

483.18854 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19582 213.4
[M+Na]+ 506.17776 218.0
[M-H]- 482.18126 223.3
[M+NH4]+ 501.22236 223.0
[M+K]+ 522.15170 205.0
[M+H-H2O]+ 466.18580 208.2
[M+HCOO]- 528.18674 223.2
[M+CH3COO]- 542.20239 220.8
[M+Na-2H]- 504.16321 211.6
[M]+ 483.18799 224.3
[M]- 483.18909 224.3
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