CID 468024

4s-[(n-benzyloxycarbony)-.beta.-methanesulfonyl]amino-(3r,2s)-epoxy-5-phenyl-1-pentyl n-2r-(1-phenyl-2-methylpropyl) carbamate

Structural Information

Molecular Formula
C36H45N3O8S
SMILES
CC(C)[C@@H](C1=CC=CC=C1)NC(=O)OC[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/C36H45N3O8S/c1-24(2)30(27-19-13-8-14-20-27)38-34(41)46-23-29-31(47-29)28(21-25-15-9-6-10-16-25)37-33(40)32(36(3,4)48(5,43)44)39-35(42)45-22-26-17-11-7-12-18-26/h6-20,24,28-32H,21-23H2,1-5H3,(H,37,40)(H,38,41)(H,39,42)/t28-,29-,30-,31+,32+/m0/s1
InChIKey
MUPRMJAELFEZPP-WTOCPUKLSA-N
Compound name
benzyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[[(1S)-2-methyl-1-phenylpropyl]carbamoyloxymethyl]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

679.2927 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.29998 240.8
[M+Na]+ 702.28192 236.6
[M-H]- 678.28542 250.5
[M+NH4]+ 697.32652 232.4
[M+K]+ 718.25586 237.0
[M+H-H2O]+ 662.28996 231.6
[M+HCOO]- 724.29090 249.9
[M+CH3COO]- 738.30655 276.4
[M+Na-2H]- 700.26737 240.8
[M]+ 679.29215 248.9
[M]- 679.29325 248.9
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.