CID 457671

Chembl106209

Structural Information

Molecular Formula
C27H33BrN2O2
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C27H33BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22H,11-18H2,1-3H3
InChIKey
FMNMLKWJLFYSMF-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

496.17255 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.17983 215.5
[M+Na]+ 519.16177 220.3
[M-H]- 495.16527 225.5
[M+NH4]+ 514.20637 224.8
[M+K]+ 535.13571 208.1
[M+H-H2O]+ 479.16981 210.9
[M+HCOO]- 541.17075 223.5
[M+CH3COO]- 555.18640 222.9
[M+Na-2H]- 517.14722 211.8
[M]+ 496.17200 227.5
[M]- 496.17310 227.5
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