CID 9846574

Sb-436811

Structural Information

Molecular Formula
C23H29Cl2N3O2
SMILES
CN(C)CCCOC1=CC=C(C=C1)CN2CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKey
AMSSIFVGNFEEFU-IBGZPJMESA-N
Compound name
3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

449.1637 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.17098 208.4
[M+Na]+ 472.15292 220.5
[M+NH4]+ 467.19752 215.3
[M+K]+ 488.12686 213.3
[M-H]- 448.15642 214.1
[M+Na-2H]- 470.13837 214.9
[M]+ 449.16315 212.2
[M]- 449.16425 212.2
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