CID 486585

[(3s)-tetrahydrofuran-3-yl] n-[(1s)-1-benzyl-2-[[2-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-2-oxo-1-phenylsulfanyl-ethyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C31H33N3O6S
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)SC5=CC=CC=C5
InChI
InChI=1S/C31H33N3O6S/c35-26-18-21-11-7-8-14-24(21)27(26)33-29(37)30(41-23-12-5-2-6-13-23)34-28(36)25(17-20-9-3-1-4-10-20)32-31(38)40-22-15-16-39-19-22/h1-14,22,25-27,30,35H,15-19H2,(H,32,38)(H,33,37)(H,34,36)/t22-,25-,26+,27-,30?/m0/s1
InChIKey
OUABJTIJRCJHBL-NJAIKPFKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-1-[[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-phenylsulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.209 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.21628 230.2
[M+Na]+ 598.19822 226.8
[M-H]- 574.20172 241.0
[M+NH4]+ 593.24282 234.0
[M+K]+ 614.17216 225.6
[M+H-H2O]+ 558.20626 222.3
[M+HCOO]- 620.20720 241.1
[M+CH3COO]- 634.22285 254.3
[M+Na-2H]- 596.18367 226.1
[M]+ 575.20845 229.8
[M]- 575.20955 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.