CID 481212

N-((2s)-3-{[(2,2-dimethylpropyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C29H42N2O4S
SMILES
CC(C)(C)CS(=O)(=O)N(CC1CCCC1)C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C29H42N2O4S/c1-29(2,3)23-36(34,35)31(20-25-14-10-11-15-25)22-27(32)21-30(19-18-24-12-6-4-7-13-24)28(33)26-16-8-5-9-17-26/h4-9,12-13,16-17,25,27,32H,10-11,14-15,18-23H2,1-3H3/t27-/m0/s1
InChIKey
FGVRDKIWEHUYQH-MHZLTWQESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(2,2-dimethylpropylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2865 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.29378 227.3
[M+Na]+ 537.27572 224.9
[M-H]- 513.27922 235.6
[M+NH4]+ 532.32032 234.4
[M+K]+ 553.24966 222.5
[M+H-H2O]+ 497.28376 218.1
[M+HCOO]- 559.28470 238.6
[M+CH3COO]- 573.30035 247.1
[M+Na-2H]- 535.26117 224.3
[M]+ 514.28595 229.8
[M]- 514.28705 229.8
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.