CID 456323

Chembl113154

Structural Information

Molecular Formula
C26H34ClIN4O
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)I)C3(CCN(CC3)C(=O)C4=C(C=CC=C4Cl)N)C
InChI
InChI=1S/C26H34ClIN4O/c1-18-17-31(15-16-32(18)19(2)20-7-9-21(28)10-8-20)26(3)11-13-30(14-12-26)25(33)24-22(27)5-4-6-23(24)29/h4-10,18-19H,11-17,29H2,1-3H3/t18-,19-/m0/s1
InChIKey
QCDDKNCWCRNPEP-OALUTQOASA-N
Compound name
(2-amino-6-chlorophenyl)-[4-[(3S)-4-[(1S)-1-(4-iodophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

580.1466 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15388 217.5
[M+Na]+ 603.13582 214.0
[M-H]- 579.13932 216.1
[M+NH4]+ 598.18042 218.6
[M+K]+ 619.10976 212.7
[M+H-H2O]+ 563.14386 201.5
[M+HCOO]- 625.14480 217.5
[M+CH3COO]- 639.16045 218.3
[M+Na-2H]- 601.12127 201.4
[M]+ 580.14605 208.8
[M]- 580.14715 208.8
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.