CID 511299

Chembl110871

Structural Information

Molecular Formula
C28H37BrN2O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3
InChIKey
UHYXGTUWXYIOFH-UHFFFAOYSA-N
Compound name
[4-[4-[1-(4-bromophenyl)ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

496.20892 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21620 218.5
[M+Na]+ 519.19814 222.9
[M-H]- 495.20164 228.3
[M+NH4]+ 514.24274 228.0
[M+K]+ 535.17208 210.3
[M+H-H2O]+ 479.20618 213.7
[M+HCOO]- 541.20712 225.8
[M+CH3COO]- 555.22277 225.5
[M+Na-2H]- 517.18359 214.0
[M]+ 496.20837 230.1
[M]- 496.20947 230.1
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