CID 483727

1,4'-bipiperidine, 4-[(4-bromophenyl)(2-thiazolyloxy)methyl]-1'-(2,6-dimethylbenzoyl)-4'-methyl-

Structural Information

Molecular Formula
C30H36BrN3O2S
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)Br)OC5=NC=CS5
InChI
InChI=1S/C30H36BrN3O2S/c1-21-5-4-6-22(2)26(21)28(35)33-18-13-30(3,14-19-33)34-16-11-24(12-17-34)27(36-29-32-15-20-37-29)23-7-9-25(31)10-8-23/h4-10,15,20,24,27H,11-14,16-19H2,1-3H3
InChIKey
WSHFTVWTPJPSFM-UHFFFAOYSA-N
Compound name
[4-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.17114 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.17842 224.8
[M+Na]+ 604.16036 229.9
[M-H]- 580.16386 236.8
[M+NH4]+ 599.20496 231.9
[M+K]+ 620.13430 217.8
[M+H-H2O]+ 564.16840 221.1
[M+HCOO]- 626.16934 228.9
[M+CH3COO]- 640.18499 231.5
[M+Na-2H]- 602.14581 219.0
[M]+ 581.17059 239.9
[M]- 581.17169 239.9
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.