CID 456647

Chembl116008

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1CC2=CC=C(C=C2)I)C3CCN(CC3)C(=O)C4=C(C=CC=C4C)C

InChI

InChI=1S/C26H34IN3O/c1-19-5-4-6-20(2)25(19)26(31)28-13-11-24(12-14-28)30-16-15-29(21(3)17-30)18-22-7-9-23(27)10-8-22/h4-10,21,24H,11-18H2,1-3H3/t21-/m0/s1

InChIKey

SXKBUSBIAWXPCP-NRFANRHFSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 531.1747 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	532.18198	208.5
[M+Na]+	554.16392	204.3
[M-H]-	530.16742	207.2
[M+NH4]+	549.20852	209.2
[M+K]+	570.13786	203.3
[M+H-H2O]+	514.17196	191.6
[M+HCOO]-	576.17290	213.0
[M+CH3COO]-	590.18855	209.9
[M+Na-2H]-	552.14937	192.7
[M]+	531.17415	199.0
[M]-	531.17525	199.0

Literature stripe

Patent stripe