CID 481196

2-pyridylmethyl n-[(2s)-3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C30H37N3O5S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)OCC3=CC=CC=N3)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H37N3O5S/c34-28(23-33(21-26-13-7-8-14-26)39(36,37)29-16-5-2-6-17-29)22-32(20-18-25-11-3-1-4-12-25)30(35)38-24-27-15-9-10-19-31-27/h1-6,9-12,15-17,19,26,28,34H,7-8,13-14,18,20-24H2/t28-/m0/s1
InChIKey
GEFVEMZJOCTDPP-NDEPHWFRSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.2454 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.25268 230.1
[M+Na]+ 574.23462 227.7
[M-H]- 550.23812 240.2
[M+NH4]+ 569.27922 233.3
[M+K]+ 590.20856 224.9
[M+H-H2O]+ 534.24266 218.7
[M+HCOO]- 596.24360 242.8
[M+CH3COO]- 610.25925 250.2
[M+Na-2H]- 572.22007 228.4
[M]+ 551.24485 232.3
[M]- 551.24595 232.3
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.