CID 486603

[(3s)-1,1-dioxothiolan-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
C31H33N3O7S2
SMILES
C1CS(=O)(=O)C[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/C31H33N3O7S2/c35-26-18-21-11-7-8-14-24(21)27(26)33-29(37)30(42-23-12-5-2-6-13-23)34-28(36)25(17-20-9-3-1-4-10-20)32-31(38)41-22-15-16-43(39,40)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
KGBHXVBFDQTPDV-NJAIKPFKSA-N
Compound name
[(3S)-1,1-dioxothiolan-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

623.17596 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.18324 237.9
[M+Na]+ 646.16518 236.0
[M-H]- 622.16868 247.1
[M+NH4]+ 641.20978 243.3
[M+K]+ 662.13912 233.3
[M+H-H2O]+ 606.17322 231.8
[M+HCOO]- 668.17416 244.8
[M+CH3COO]- 682.18981 258.9
[M+Na-2H]- 644.15063 236.8
[M]+ 623.17541 239.5
[M]- 623.17651 239.5
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.