CID 478422

Schembl8042187

Structural Information

Molecular Formula
C27H39N3O4S
SMILES
CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C27H39N3O4S/c1-4-18-30(27(31)34-3)25-16-20-29(21-17-25)19-15-24(23-11-7-5-8-12-23)22-28(2)35(32,33)26-13-9-6-10-14-26/h5-14,24-25H,4,15-22H2,1-3H3
InChIKey
LQACCDOIKFQVHE-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

501.2661 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27338 221.1
[M+Na]+ 524.25532 219.5
[M-H]- 500.25882 229.0
[M+NH4]+ 519.29992 226.0
[M+K]+ 540.22926 217.1
[M+H-H2O]+ 484.26336 209.5
[M+HCOO]- 546.26430 232.4
[M+CH3COO]- 560.27995 247.8
[M+Na-2H]- 522.24077 218.9
[M]+ 501.26555 223.5
[M]- 501.26665 223.5
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