CID 5276429

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

Structural Information

Molecular Formula
C29H39N3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OCC=C)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C29H39N3O5S/c1-4-21-37-29(34)30-27(24-9-7-6-8-10-24)17-20-31-18-15-25(16-19-31)32(5-2)28(33)22-23-11-13-26(14-12-23)38(3,35)36/h4,6-14,25,27H,1,5,15-22H2,2-3H3,(H,30,34)/t27-/m0/s1
InChIKey
ZNNZEDJRWCWWGU-MHZLTWQESA-N
Compound name
prop-2-enyl 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

541.26105 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26833 230.1
[M+Na]+ 564.25027 228.2
[M-H]- 540.25377 236.6
[M+NH4]+ 559.29487 232.7
[M+K]+ 580.22421 224.4
[M+H-H2O]+ 524.25831 218.7
[M+HCOO]- 586.25925 239.8
[M+CH3COO]- 600.27490 252.8
[M+Na-2H]- 562.23572 226.6
[M]+ 541.26050 231.6
[M]- 541.26160 231.6
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.