CID 456298

Chembl113648

Structural Information

Molecular Formula
C26H34IN3O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCN(CC3)CC4=CC=C(C=C4)I
InChI
InChI=1S/C26H34IN3O/c1-20-5-4-6-21(2)24(20)25(31)29-13-11-26(3,12-14-29)30-17-15-28(16-18-30)19-22-7-9-23(27)10-8-22/h4-10H,11-19H2,1-3H3
InChIKey
PJNAHFJXUCOBEV-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperazin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

531.1747 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.18198 207.5
[M+Na]+ 554.16392 203.5
[M-H]- 530.16742 206.2
[M+NH4]+ 549.20852 209.9
[M+K]+ 570.13786 203.0
[M+H-H2O]+ 514.17196 190.5
[M+HCOO]- 576.17290 212.2
[M+CH3COO]- 590.18855 209.1
[M+Na-2H]- 552.14937 193.4
[M]+ 531.17415 197.9
[M]- 531.17525 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.