CID 481186

[(3s)-tetrahydrofuran-3-yl] n-[(2s)-3-[(3-aminophenyl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C28H39N3O6S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)O[C@H]3CCOC3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI
InChI=1S/C28H39N3O6S/c29-24-11-6-12-27(17-24)38(34,35)31(18-23-9-4-5-10-23)20-25(32)19-30(15-13-22-7-2-1-3-8-22)28(33)37-26-14-16-36-21-26/h1-3,6-8,11-12,17,23,25-26,32H,4-5,9-10,13-16,18-21,29H2/t25-,26-/m0/s1
InChIKey
MNESQWDFFWMKAN-UIOOFZCWSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-3-[(3-aminophenyl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.26328 227.4
[M+Na]+ 568.24522 223.8
[M-H]- 544.24872 239.2
[M+NH4]+ 563.28982 232.6
[M+K]+ 584.21916 224.0
[M+H-H2O]+ 528.25326 219.0
[M+HCOO]- 590.25420 240.0
[M+CH3COO]- 604.26985 251.3
[M+Na-2H]- 566.23067 223.1
[M]+ 545.25545 227.9
[M]- 545.25655 227.9
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.