PubChemLite - Chembl140183 (C25H30FI2N3O)

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=C4I)F

InChI

InChI=1S/C25H30FI2N3O/c1-17-16-30(14-15-31(17)18(2)19-6-8-20(27)9-7-19)21-10-12-29(13-11-21)25(32)24-22(26)4-3-5-23(24)28/h3-9,17-18,21H,10-16H2,1-2H3/t17-,18-/m0/s1

InChIKey

JXAPPEREGABNTD-ROUUACIJSA-N

Compound name

(2-fluoro-6-iodophenyl)-[4-[(3S)-4-[(1S)-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]+	662.05354	205.8
[M+Na]+	684.03548	194.8
[M-H]-	660.03898	197.6
[M+NH4]+	679.08008	201.7
[M+K]+	700.00942	200.4
[M+H-H2O]+	644.04352	187.2
[M+HCOO]-	706.04446	204.3
[M+CH3COO]-	720.06011	202.7
[M+Na-2H]-	682.02093	185.2
[M]+	661.04571	193.6
[M]-	661.04681	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.05354

205.8

[M+Na]+

684.03548

194.8

[M-H]-

660.03898

197.6

[M+NH4]+

679.08008

201.7

[M+K]+

700.00942

200.4

[M+H-H2O]+

644.04352

187.2

[M+HCOO]-

706.04446

204.3

[M+CH3COO]-

720.06011

202.7

[M+Na-2H]-

682.02093

185.2

[M]+

661.04571

193.6

[M]-

661.04681

193.6

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

Chembl140183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe