CID 479881

Schembl8040542

Structural Information

Molecular Formula
C31H38N2O4S
SMILES
CCOC(=O)C1=CC=CC(=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H38N2O4S/c1-3-37-31(34)28-14-10-13-27(23-28)29(24-32(2)38(35,36)30-15-8-5-9-16-30)19-22-33-20-17-26(18-21-33)25-11-6-4-7-12-25/h4-16,23,26,29H,3,17-22,24H2,1-2H3
InChIKey
BGZVEDYGKXBTPG-UHFFFAOYSA-N
Compound name
ethyl 3-[1-[benzenesulfonyl(methyl)amino]-4-(4-phenylpiperidin-1-yl)butan-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

534.25525 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.26253 229.5
[M+Na]+ 557.24447 228.8
[M-H]- 533.24797 239.0
[M+NH4]+ 552.28907 232.2
[M+K]+ 573.21841 224.0
[M+H-H2O]+ 517.25251 216.9
[M+HCOO]- 579.25345 239.1
[M+CH3COO]- 593.26910 249.0
[M+Na-2H]- 555.22992 226.9
[M]+ 534.25470 230.1
[M]- 534.25580 230.1
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.