CID 511303

Chembl106406

Structural Information

Molecular Formula
C27H35IN2O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)I
InChI
InChI=1S/C27H35IN2O/c1-20-5-4-6-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-23(12-16-30)19-22-7-9-24(28)10-8-22/h4-10,23H,11-19H2,1-3H3
InChIKey
CPELYVWCRNINCS-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.1794 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18668 208.9
[M+Na]+ 553.16862 204.5
[M-H]- 529.17212 208.8
[M+NH4]+ 548.21322 212.6
[M+K]+ 569.14256 204.1
[M+H-H2O]+ 513.17666 192.6
[M+HCOO]- 575.17760 214.5
[M+CH3COO]- 589.19325 210.8
[M+Na-2H]- 551.15407 194.1
[M]+ 530.17885 199.1
[M]- 530.17995 199.1
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.