CID 461546

Chembl111982

Structural Information

Molecular Formula
C25H32IN3O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)N3CCN(CC3)CC4=CC=C(C=C4)I
InChI
InChI=1S/C25H32IN3O/c1-19-4-3-5-20(2)24(19)25(30)29-12-10-23(11-13-29)28-16-14-27(15-17-28)18-21-6-8-22(26)9-7-21/h3-9,23H,10-18H2,1-2H3
InChIKey
QRLCJGHAWBRZAF-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

517.159 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.16628 204.1
[M+Na]+ 540.14822 199.5
[M-H]- 516.15172 202.7
[M+NH4]+ 535.19282 205.1
[M+K]+ 556.12216 198.6
[M+H-H2O]+ 500.15626 187.2
[M+HCOO]- 562.15720 209.0
[M+CH3COO]- 576.17285 205.7
[M+Na-2H]- 538.13367 189.5
[M]+ 517.15845 193.9
[M]- 517.15955 193.9
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.