CID 478420

Schembl8045383

Structural Information

Molecular Formula
C25H35N3O4S
SMILES
CN(CC(CCN1CCC(CC1)N(C)C(=O)OC)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H35N3O4S/c1-26(33(30,31)24-12-8-5-9-13-24)20-22(21-10-6-4-7-11-21)14-17-28-18-15-23(16-19-28)27(2)25(29)32-3/h4-13,22-23H,14-20H2,1-3H3
InChIKey
HFXBKECSSBFYBD-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

473.23483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24211 212.8
[M+Na]+ 496.22405 212.1
[M-H]- 472.22755 221.1
[M+NH4]+ 491.26865 218.9
[M+K]+ 512.19799 210.1
[M+H-H2O]+ 456.23209 201.5
[M+HCOO]- 518.23303 224.8
[M+CH3COO]- 532.24868 242.1
[M+Na-2H]- 494.20950 211.5
[M]+ 473.23428 214.5
[M]- 473.23538 214.5
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