CID 472572

[(3s)-tetrahydrofuran-3-yl] n-[(1s,2r)-1-benzyl-3-[cyclopentylmethyl(2,3-dihydrobenzofuran-5-ylsulfonyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C29H38N2O7S
SMILES
C1CCC(C1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O)S(=O)(=O)C4=CC5=C(C=C4)OCC5
InChI
InChI=1S/C29H38N2O7S/c32-27(26(16-21-6-2-1-3-7-21)30-29(33)38-24-13-14-36-20-24)19-31(18-22-8-4-5-9-22)39(34,35)25-10-11-28-23(17-25)12-15-37-28/h1-3,6-7,10-11,17,22,24,26-27,32H,4-5,8-9,12-16,18-20H2,(H,30,33)/t24-,26-,27+/m0/s1
InChIKey
BCUJNTXJHFZMOF-DOEKTCAHSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentylmethyl(2,3-dihydro-1-benzofuran-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.24 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.24728 226.8
[M+Na]+ 581.22922 223.5
[M-H]- 557.23272 239.7
[M+NH4]+ 576.27382 232.9
[M+K]+ 597.20316 225.5
[M+H-H2O]+ 541.23726 222.3
[M+HCOO]- 603.23820 236.1
[M+CH3COO]- 617.25385 248.0
[M+Na-2H]- 579.21467 222.4
[M]+ 558.23945 228.4
[M]- 558.24055 228.4
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.