CID 461871

Chembl413972

Structural Information

Molecular Formula
C34H42ClN3O
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)CC3=CC(=CC=C3)Cl)C4CCN(CC4)C(=O)C5=C(C=CC=C5C)C
InChI
InChI=1S/C34H42ClN3O/c1-24-7-5-8-25(2)33(24)34(39)36-17-15-32(16-18-36)37-19-20-38(26(3)23-37)27(4)30-13-11-28(12-14-30)21-29-9-6-10-31(35)22-29/h5-14,22,26-27,32H,15-21,23H2,1-4H3/t26-,27-/m0/s1
InChIKey
KCBPRDRJOWCGOP-SVBPBHIXSA-N
Compound name
[4-[(3S)-4-[(1S)-1-[4-[(3-chlorophenyl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

543.30164 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.30892 240.6
[M+Na]+ 566.29086 242.2
[M-H]- 542.29436 248.9
[M+NH4]+ 561.33546 240.8
[M+K]+ 582.26480 232.8
[M+H-H2O]+ 526.29890 224.7
[M+HCOO]- 588.29984 242.2
[M+CH3COO]- 602.31549 243.2
[M+Na-2H]- 564.27631 231.1
[M]+ 543.30109 235.4
[M]- 543.30219 235.4
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.