CID 467656

Chembl328956

Structural Information

Molecular Formula
C30H43N3O8S2
SMILES
CC(C)(C)NS(=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/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
InChIKey
ORHUDBVJMDPRES-QEGGNFSNSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-(tert-butylsulfamoyl)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

1
References

0
Patents

637.24915 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.25643 229.6
[M+Na]+ 660.23837 227.2
[M-H]- 636.24187 235.9
[M+NH4]+ 655.28297 223.8
[M+K]+ 676.21231 225.0
[M+H-H2O]+ 620.24641 221.4
[M+HCOO]- 682.24735 234.1
[M+CH3COO]- 696.26300 265.1
[M+Na-2H]- 658.22382 235.7
[M]+ 637.24860 238.3
[M]- 637.24970 238.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.