CID 511302

(2-fluoro-6-iodo-phenyl)-[4-[(3s)-4-[(1s)-1-(4-iodophenyl)ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone

Structural Information

Molecular Formula
C26H32FI2N3O
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)I)C3(CCN(CC3)C(=O)C4=C(C=CC=C4I)F)C
InChI
InChI=1S/C26H32FI2N3O/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,11-17H2,1-3H3/t18-,19-/m0/s1
InChIKey
ROCSMTFHIDSLFI-OALUTQOASA-N
Compound name
(2-fluoro-6-iodophenyl)-[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

1
References

0
Patents

675.0619 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.06918 208.0
[M+Na]+ 698.05112 197.5
[M-H]- 674.05462 200.0
[M+NH4]+ 693.09572 205.1
[M+K]+ 714.02506 203.4
[M+H-H2O]+ 658.05916 189.5
[M+HCOO]- 720.06010 206.3
[M+CH3COO]- 734.07575 205.0
[M+Na-2H]- 696.03657 187.9
[M]+ 675.06135 196.3
[M]- 675.06245 196.3
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.