CID 467658

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

Structural Information

Molecular Formula
C36H47N3O8S2
SMILES
CC(C)N(CC1=CC=CC=C1)S(=O)(=O)CC[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H47N3O8S2/c1-26(2)39(24-28-17-11-7-12-18-28)49(44,45)22-21-31-32(47-31)30(23-27-15-9-6-10-16-27)37-34(40)33(36(3,4)48(5,42)43)38-35(41)46-25-29-19-13-8-14-20-29/h6-20,26,30-33H,21-25H2,1-5H3,(H,37,40)(H,38,41)/t30-,31-,32+,33+/m0/s1
InChIKey
HDZLXQZIQPPPBA-UYEZAFAQSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[benzyl(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

713.28046 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.28774 244.4
[M+Na]+ 736.26968 240.2
[M-H]- 712.27318 253.9
[M+NH4]+ 731.31428 235.5
[M+K]+ 752.24362 239.4
[M+H-H2O]+ 696.27772 235.1
[M+HCOO]- 758.27866 249.6
[M+CH3COO]- 772.29431 280.5
[M+Na-2H]- 734.25513 248.3
[M]+ 713.27991 253.8
[M]- 713.28101 253.8
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.