CID 44351946

Zd-7944

Structural Information

Molecular Formula
C31H34Cl2N2O2S
SMILES
CCN1[C@@H](C2=CC=CC=C2C1=O)[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3/t24-,30+,38-/m0/s1
InChIKey
JYCLPXSCZKCIMO-YEFUCVGBSA-N
Compound name
(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]propyl]-2-ethyl-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

568.1718 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17908 235.6
[M+Na]+ 591.16102 251.3
[M+NH4]+ 586.20562 243.4
[M+K]+ 607.13496 240.1
[M-H]- 567.16452 243.0
[M+Na-2H]- 589.14647 242.3
[M]+ 568.17125 241.1
[M]- 568.17235 241.1
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

patents stripe