CID 478419

Schembl8045065

Structural Information

Molecular Formula
C24H33N3O4S
SMILES
CN(CC(CCN1CCC(CC1)NC(=O)OC)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H33N3O4S/c1-26(32(29,30)23-11-7-4-8-12-23)19-21(20-9-5-3-6-10-20)13-16-27-17-14-22(15-18-27)25-24(28)31-2/h3-12,21-22H,13-19H2,1-2H3,(H,25,28)
InChIKey
AAOGRFLITNLSTM-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

459.21918 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.22646 208.5
[M+Na]+ 482.20840 208.2
[M-H]- 458.21190 215.6
[M+NH4]+ 477.25300 214.6
[M+K]+ 498.18234 204.9
[M+H-H2O]+ 442.21644 197.6
[M+HCOO]- 504.21738 220.4
[M+CH3COO]- 518.23303 236.2
[M+Na-2H]- 480.19385 208.3
[M]+ 459.21863 208.6
[M]- 459.21973 208.6
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