PubChemLite - Chembl326020 (C27H36IN3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)I)C3(CCN(CC3)C(=O)C4=C(C=CC=C4O)C)C

InChI

InChI=1S/C27H36IN3O2/c1-19-6-5-7-24(32)25(19)26(33)29-14-12-27(4,13-15-29)30-16-17-31(20(2)18-30)21(3)22-8-10-23(28)11-9-22/h5-11,20-21,32H,12-18H2,1-4H3/t20-,21-/m0/s1

InChIKey

KFQDPQKXTSWQOC-SFTDATJTSA-N

Compound name

(2-hydroxy-6-methylphenyl)-[4-[(3S)-4-[(1S)-1-(4-iodophenyl)ethyl]-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]+	562.19252	215.2
[M+Na]+	584.17446	210.8
[M-H]-	560.17796	213.1
[M+NH4]+	579.21906	215.9
[M+K]+	600.14840	210.8
[M+H-H2O]+	544.18250	199.1
[M+HCOO]-	606.18344	217.4
[M+CH3COO]-	620.19909	239.5
[M+Na-2H]-	582.15991	198.9
[M]+	561.18469	205.6
[M]-	561.18579	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.19252

215.2

[M+Na]+

584.17446

210.8

[M-H]-

560.17796

213.1

[M+NH4]+

579.21906

215.9

[M+K]+

600.14840

210.8

[M+H-H2O]+

544.18250

199.1

[M+HCOO]-

606.18344

217.4

[M+CH3COO]-

620.19909

239.5

[M+Na-2H]-

582.15991

198.9

[M]+

561.18469

205.6

[M]-

561.18579

205.6

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

Chembl326020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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