PubChemLite - (2,6-dimethylphenyl)-[4-[(3r)-4-[(1r)-1-(4-iodophenyl)ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]methanone (C27H36IN3O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1[C@H](C)C2=CC=C(C=C2)I)C3CCN(CC3)C(=O)C4=C(C=CC=C4C)C

InChI

InChI=1S/C27H36IN3O/c1-19-6-5-7-20(2)26(19)27(32)29-14-12-25(13-15-29)30-16-17-31(21(3)18-30)22(4)23-8-10-24(28)11-9-23/h5-11,21-22,25H,12-18H2,1-4H3/t21-,22-/m1/s1

InChIKey

RYUYDSMTRQCJHP-FGZHOGPDSA-N

Compound name

(2,6-dimethylphenyl)-[4-[(3R)-4-[(1R)-1-(4-iodophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	546.19758	211.3
[M+Na]+	568.17952	206.5
[M-H]-	544.18302	210.0
[M+NH4]+	563.22412	211.4
[M+K]+	584.15346	205.8
[M+H-H2O]+	528.18756	194.6
[M+HCOO]-	590.18850	214.6
[M+CH3COO]-	604.20415	212.3
[M+Na-2H]-	566.16497	194.2
[M]+	545.18975	201.6
[M]-	545.19085	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19758

211.3

[M+Na]+

568.17952

206.5

[M-H]-

544.18302

210.0

[M+NH4]+

563.22412

211.4

[M+K]+

584.15346

205.8

[M+H-H2O]+

528.18756

194.6

[M+HCOO]-

590.18850

214.6

[M+CH3COO]-

604.20415

212.3

[M+Na-2H]-

566.16497

194.2

[M]+

545.18975

201.6

[M]-

545.19085

201.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2,6-dimethylphenyl)-[4-[(3r)-4-[(1r)-1-(4-iodophenyl)ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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