CID 467652

Chembl86971

Structural Information

Molecular Formula
C31H45N3O8S2
SMILES
CCN(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/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
InChIKey
UZYMJLJOLJHHQY-YVHASNINSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[ethyl(propan-2-yl)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

651.26483 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.27211 234.5
[M+Na]+ 674.25405 231.3
[M-H]- 650.25755 241.8
[M+NH4]+ 669.29865 228.5
[M+K]+ 690.22799 230.0
[M+H-H2O]+ 634.26209 225.8
[M+HCOO]- 696.26303 239.5
[M+CH3COO]- 710.27868 271.2
[M+Na-2H]- 672.23950 237.1
[M]+ 651.26428 244.9
[M]- 651.26538 244.9
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.