CID 467657

[(r)-1-((s)-1-{(2r,3s)-3-[2-(tert-butyl-ethyl-sulfamoyl)-ethyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-2-methanesulfonyl-2-methyl-propyl]-carbamic acid benzyl ester

Structural Information

Molecular Formula
C32H47N3O8S2
SMILES
CCN(C(C)(C)C)S(=O)(=O)CC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H47N3O8S2/c1-8-35(31(2,3)4)45(40,41)20-19-26-27(43-26)25(21-23-15-11-9-12-16-23)33-29(36)28(32(5,6)44(7,38)39)34-30(37)42-22-24-17-13-10-14-18-24/h9-18,25-28H,8,19-22H2,1-7H3,(H,33,36)(H,34,37)/t25-,26-,27+,28+/m0/s1
InChIKey
ZPJMAXOSLIPIPY-YVHASNINSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[tert-butyl(ethyl)sulfamoyl]ethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.28046 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.28774 236.7
[M+Na]+ 688.26968 233.5
[M-H]- 664.27318 243.9
[M+NH4]+ 683.31428 230.4
[M+K]+ 704.24362 232.5
[M+H-H2O]+ 648.27772 228.2
[M+HCOO]- 710.27866 241.0
[M+CH3COO]- 724.29431 272.7
[M+Na-2H]- 686.25513 241.7
[M]+ 665.27991 247.2
[M]- 665.28101 247.2
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.