CID 478427

Schembl8042230

Structural Information

Molecular Formula
C31H39N3O4S
SMILES
CN(CC(CCN1CCC(CC1)N(CC2=CC=CC=C2)C(=O)OC)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H39N3O4S/c1-32(39(36,37)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-33-22-19-29(20-23-33)34(31(35)38-2)24-26-12-6-3-7-13-26/h3-17,28-29H,18-25H2,1-2H3
InChIKey
DCZWOGGQUQFEII-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

549.2661 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.27338 231.1
[M+Na]+ 572.25532 228.8
[M-H]- 548.25882 241.5
[M+NH4]+ 567.29992 233.2
[M+K]+ 588.22926 225.5
[M+H-H2O]+ 532.26336 218.1
[M+HCOO]- 594.26430 242.2
[M+CH3COO]- 608.27995 255.2
[M+Na-2H]- 570.24077 229.8
[M]+ 549.26555 231.8
[M]- 549.26665 231.8
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.