CID 478421

Schembl8031772

Structural Information

Molecular Formula
C26H37N3O4S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C26H37N3O4S/c1-4-29(26(30)33-3)24-16-19-28(20-17-24)18-15-23(22-11-7-5-8-12-22)21-27(2)34(31,32)25-13-9-6-10-14-25/h5-14,23-24H,4,15-21H2,1-3H3
InChIKey
AWHDRJBXLAKQNX-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

487.2505 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.25778 216.9
[M+Na]+ 510.23972 215.8
[M-H]- 486.24322 225.1
[M+NH4]+ 505.28432 222.5
[M+K]+ 526.21366 213.6
[M+H-H2O]+ 470.24776 205.5
[M+HCOO]- 532.24870 228.6
[M+CH3COO]- 546.26435 245.0
[M+Na-2H]- 508.22517 215.2
[M]+ 487.24995 219.0
[M]- 487.25105 219.0
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