CID 456308

(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-methyl-4-[(3r)-3-methyl-4-[(1r)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-piperidyl]-1-piperidyl]methanone

Structural Information

Molecular Formula
C29H38F3N3O2
SMILES
C[C@H]1CN(CCC1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=C[N+](=C4C)[O-])C)C
InChI
InChI=1S/C29H38F3N3O2/c1-19-10-15-35(37)22(4)26(19)27(36)33-16-12-28(5,13-17-33)34-14-11-25(20(2)18-34)21(3)23-6-8-24(9-7-23)29(30,31)32/h6-10,15,20-21,25H,11-14,16-18H2,1-5H3/t20-,21-,25?/m0/s1
InChIKey
OASNQSLGEJHFRT-ZLTNKZLJSA-N
Compound name
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[(3R)-3-methyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.2916 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.29888 230.3
[M+Na]+ 540.28082 232.7
[M-H]- 516.28432 232.2
[M+NH4]+ 535.32542 232.6
[M+K]+ 556.25476 221.0
[M+H-H2O]+ 500.28886 219.5
[M+HCOO]- 562.28980 231.9
[M+CH3COO]- 576.30545 238.1
[M+Na-2H]- 538.26627 225.0
[M]+ 517.29105 218.2
[M]- 517.29215 218.2
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

No patent data available for this compound.