CID 486598

Schembl8049358

Structural Information

Molecular Formula
C27H39N3O4S
SMILES
CC(C)(C)OC(=O)NC1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C27H39N3O4S/c1-27(2,3)34-26(31)28-24-16-19-30(20-17-24)18-15-23(22-11-7-5-8-12-22)21-29(4)35(32,33)25-13-9-6-10-14-25/h5-14,23-24H,15-21H2,1-4H3,(H,28,31)
InChIKey
SBGKQWHYEYPEJC-UHFFFAOYSA-N
Compound name
tert-butyl 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

501.2661 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27338 220.0
[M+Na]+ 524.25532 218.7
[M-H]- 500.25882 226.8
[M+NH4]+ 519.29992 224.5
[M+K]+ 540.22926 215.6
[M+H-H2O]+ 484.26336 209.2
[M+HCOO]- 546.26430 229.4
[M+CH3COO]- 560.27995 244.6
[M+Na-2H]- 522.24077 220.0
[M]+ 501.26555 220.6
[M]- 501.26665 220.6
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