CID 5276424

2-methoxyethyl n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C29H41N3O6S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OCCOC)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C29H41N3O6S/c1-4-32(28(33)22-23-10-12-26(13-11-23)39(3,35)36)25-14-17-31(18-15-25)19-16-27(24-8-6-5-7-9-24)30-29(34)38-21-20-37-2/h5-13,25,27H,4,14-22H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKey
PUGPCAPGORZDQR-MHZLTWQESA-N
Compound name
2-methoxyethyl N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2716 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.27888 233.0
[M+Na]+ 582.26082 230.5
[M-H]- 558.26432 239.4
[M+NH4]+ 577.30542 234.8
[M+K]+ 598.23476 228.2
[M+H-H2O]+ 542.26886 221.4
[M+HCOO]- 604.26980 242.7
[M+CH3COO]- 618.28545 255.5
[M+Na-2H]- 580.24627 230.0
[M]+ 559.27105 236.6
[M]- 559.27215 236.6
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.