CID 481190

1,3-dioxan-5-yl n-[(2s)-3-[(3-aminophenyl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C28H39N3O7S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)OC3COCOC3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI
InChI=1S/C28H39N3O7S/c29-24-11-6-12-27(15-24)39(34,35)31(16-23-9-4-5-10-23)18-25(32)17-30(14-13-22-7-2-1-3-8-22)28(33)38-26-19-36-21-37-20-26/h1-3,6-8,11-12,15,23,25-26,32H,4-5,9-10,13-14,16-21,29H2/t25-/m0/s1
InChIKey
PYEBAWAZNKBRCI-VWLOTQADSA-N
Compound name
1,3-dioxan-5-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

561.25085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.25813 229.1
[M+Na]+ 584.24007 224.5
[M-H]- 560.24357 240.4
[M+NH4]+ 579.28467 230.0
[M+K]+ 600.21401 226.1
[M+H-H2O]+ 544.24811 219.4
[M+HCOO]- 606.24905 238.8
[M+CH3COO]- 620.26470 254.9
[M+Na-2H]- 582.22552 227.0
[M]+ 561.25030 228.9
[M]- 561.25140 228.9
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.