CID 486606

Chembl79622

Structural Information

Molecular Formula
C34H44N4O5S
SMILES
CCCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C34H44N4O5S/c1-3-21-38(34(40)43-26-27-14-16-29(17-15-27)33(35)39)31-19-23-37(24-20-31)22-18-30(28-10-6-4-7-11-28)25-36(2)44(41,42)32-12-8-5-9-13-32/h4-17,30-31H,3,18-26H2,1-2H3,(H2,35,39)/t30-/m1/s1
InChIKey
OKAYRNKUARTJKT-SSEXGKCCSA-N
Compound name
(4-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.3032 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31048 245.9
[M+Na]+ 643.29242 241.6
[M-H]- 619.29592 255.3
[M+NH4]+ 638.33702 244.4
[M+K]+ 659.26636 239.0
[M+H-H2O]+ 603.30046 232.7
[M+HCOO]- 665.30140 255.7
[M+CH3COO]- 679.31705 271.8
[M+Na-2H]- 641.27787 242.7
[M]+ 620.30265 246.6
[M]- 620.30375 246.6
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

No patent data available for this compound.