CID 481188

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

Structural Information

Molecular Formula
C26H37N3O6S
SMILES
CC(C)CN(C[C@H](CN(CCC1=CC=CC=C1)C(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=CC(=C3)N
InChI
InChI=1S/C26H37N3O6S/c1-20(2)16-29(36(32,33)25-10-6-9-22(27)15-25)18-23(30)17-28(13-11-21-7-4-3-5-8-21)26(31)35-24-12-14-34-19-24/h3-10,15,20,23-24,30H,11-14,16-19,27H2,1-2H3/t23-,24-/m0/s1
InChIKey
WBJXHTAFDGNNAT-ZEQRLZLVSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-3-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2403 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.24758 224.9
[M+Na]+ 542.22952 222.6
[M-H]- 518.23302 233.9
[M+NH4]+ 537.27412 229.7
[M+K]+ 558.20346 223.0
[M+H-H2O]+ 502.23756 215.4
[M+HCOO]- 564.23850 237.6
[M+CH3COO]- 578.25415 249.8
[M+Na-2H]- 540.21497 221.5
[M]+ 519.23975 228.2
[M]- 519.24085 228.2
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.