CID 104974

Saredutant

Structural Information

Molecular Formula
C31H35Cl2N3O2
SMILES
CC(=O)NC1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChIKey
PGKXDIMONUAMFR-AREMUKBSSA-N
Compound name
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

358
References

2885
Patents

551.21063 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.21791 234.0
[M+Na]+ 574.19985 247.5
[M+NH4]+ 569.24445 241.9
[M+K]+ 590.17379 235.8
[M-H]- 550.20335 242.2
[M+Na-2H]- 572.18530 244.4
[M]+ 551.21008 239.0
[M]- 551.21118 239.0
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