CID 465723

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

Structural Information

Molecular Formula
C36H45N3O7S
SMILES
CC(C)[C@H](C1=CC=CC=C1)NC(=O)C[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/C36H45N3O7S/c1-24(2)31(27-19-13-8-14-20-27)38-30(40)22-29-32(46-29)28(21-25-15-9-6-10-16-25)37-34(41)33(36(3,4)47(5,43)44)39-35(42)45-23-26-17-11-7-12-18-26/h6-20,24,28-29,31-33H,21-23H2,1-5H3,(H,37,41)(H,38,40)(H,39,42)/t28-,29-,31+,32+,33+/m0/s1
InChIKey
GMGMMXAPOXRPME-QXJGJVPHSA-N
Compound name
benzyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.29785 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.30513 237.8
[M+Na]+ 686.28707 234.1
[M-H]- 662.29057 247.6
[M+NH4]+ 681.33167 230.2
[M+K]+ 702.26101 233.6
[M+H-H2O]+ 646.29511 228.7
[M+HCOO]- 708.29605 246.9
[M+CH3COO]- 722.31170 275.0
[M+Na-2H]- 684.27252 237.4
[M]+ 663.29730 244.8
[M]- 663.29840 244.8
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.