CID 5276425

Carbamic acid, [(1s)-3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-, phenyl ester

Structural Information

Molecular Formula
C32H39N3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OC3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H39N3O5S/c1-3-35(31(36)24-25-14-16-29(17-15-25)41(2,38)39)27-18-21-34(22-19-27)23-20-30(26-10-6-4-7-11-26)33-32(37)40-28-12-8-5-9-13-28/h4-17,27,30H,3,18-24H2,1-2H3,(H,33,37)/t30-/m0/s1
InChIKey
GFMPHJHTIHDQLZ-PMERELPUSA-N
Compound name
phenyl 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

577.26105 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26833 236.7
[M+Na]+ 600.25027 234.3
[M-H]- 576.25377 245.9
[M+NH4]+ 595.29487 237.1
[M+K]+ 616.22421 230.5
[M+H-H2O]+ 560.25831 224.0
[M+HCOO]- 622.25925 246.3
[M+CH3COO]- 636.27490 258.1
[M+Na-2H]- 598.23572 234.5
[M]+ 577.26050 237.0
[M]- 577.26160 237.0
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.