PubChemLite - Chembl325556 (C27H36IN3O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1CC2=CC=C(C=C2)I)C3(CCN(CC3)C(=O)C4=C(C=CC=C4C)C)C

InChI

InChI=1S/C27H36IN3O/c1-20-6-5-7-21(2)25(20)26(32)29-14-12-27(4,13-15-29)31-17-16-30(22(3)18-31)19-23-8-10-24(28)11-9-23/h5-11,22H,12-19H2,1-4H3/t22-/m0/s1

InChIKey

LEFAKKLOKFYYJX-QFIPXVFZSA-N

Compound name

(2,6-dimethylphenyl)-[4-[(3S)-4-[(4-iodophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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	207.8
[M-H]-	544.18302	210.3
[M+NH4]+	563.22412	213.4
[M+K]+	584.15346	207.1
[M+H-H2O]+	528.18756	194.4
[M+HCOO]-	590.18850	215.6
[M+CH3COO]-	604.20415	212.8
[M+Na-2H]-	566.16497	196.1
[M]+	545.18975	202.4
[M]-	545.19085	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19758

211.3

[M+Na]+

568.17952

207.8

[M-H]-

544.18302

210.3

[M+NH4]+

563.22412

213.4

[M+K]+

584.15346

207.1

[M+H-H2O]+

528.18756

194.4

[M+HCOO]-

590.18850

215.6

[M+CH3COO]-

604.20415

212.8

[M+Na-2H]-

566.16497

196.1

[M]+

545.18975

202.4

[M]-

545.19085

202.4

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

Chembl325556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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