PubChemLite - Chembl115716 (C28H38IN3O)

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=C4C)C)C

InChI

InChI=1S/C28H38IN3O/c1-20-7-6-8-21(2)26(20)27(33)30-15-13-28(5,14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29)12-10-24/h6-12,22-23H,13-19H2,1-5H3/t22-,23-/m0/s1

InChIKey

GLPXKCDPFDUVQT-GOTSBHOMSA-N

Compound name

(2,6-dimethylphenyl)-[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]+	560.21321	213.9
[M+Na]+	582.19515	209.7
[M-H]-	558.19865	212.9
[M+NH4]+	577.23975	215.5
[M+K]+	598.16909	209.5
[M+H-H2O]+	542.20319	197.3
[M+HCOO]-	604.20413	217.1
[M+CH3COO]-	618.21978	242.2
[M+Na-2H]-	580.18060	197.5
[M]+	559.20538	204.9
[M]-	559.20648	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.21321

213.9

[M+Na]+

582.19515

209.7

[M-H]-

558.19865

212.9

[M+NH4]+

577.23975

215.5

[M+K]+

598.16909

209.5

[M+H-H2O]+

542.20319

197.3

[M+HCOO]-

604.20413

217.1

[M+CH3COO]-

618.21978

242.2

[M+Na-2H]-

580.18060

197.5

[M]+

559.20538

204.9

[M]-

559.20648

204.9

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

Chembl115716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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