CID 3013695

Schembl4768586

Structural Information

Molecular Formula
C28H38Cl2N4O3S
SMILES
CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)N)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C28H38Cl2N4O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19,31H2,1H3
InChIKey
DSASXHCVYQJPHZ-UHFFFAOYSA-N
Compound name
N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

580.20416 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.21144 233.6
[M+Na]+ 603.19338 234.7
[M-H]- 579.19688 241.2
[M+NH4]+ 598.23798 235.3
[M+K]+ 619.16732 227.8
[M+H-H2O]+ 563.20142 222.8
[M+HCOO]- 625.20236 230.9
[M+CH3COO]- 639.21801 256.3
[M+Na-2H]- 601.17883 228.2
[M]+ 580.20361 233.1
[M]- 580.20471 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.