CID 468023

[(2s,3r)-3-[(1s)-1-[[(2r)-2-(benzyloxycarbonylamino)-3-methyl-3-methylsulfonyl-butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methyl n-[(1r)-1-benzyl-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C37H47N3O8S
SMILES
CC(C)[C@@H](CC1=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/C37H47N3O8S/c1-25(2)29(21-26-15-9-6-10-16-26)39-35(42)47-24-31-32(48-31)30(22-27-17-11-7-12-18-27)38-34(41)33(37(3,4)49(5,44)45)40-36(43)46-23-28-19-13-8-14-20-28/h6-20,25,29-33H,21-24H2,1-5H3,(H,38,41)(H,39,42)(H,40,43)/t29-,30+,31+,32-,33-/m1/s1
InChIKey
VIHVFHYLMMTNDB-MRRLEEDCSA-N
Compound name
benzyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[[(2R)-3-methyl-1-phenylbutan-2-yl]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

693.3084 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.31568 244.3
[M+Na]+ 716.29762 239.8
[M-H]- 692.30112 253.9
[M+NH4]+ 711.34222 235.4
[M+K]+ 732.27156 240.0
[M+H-H2O]+ 676.30566 235.0
[M+HCOO]- 738.30660 253.1
[M+CH3COO]- 752.32225 279.0
[M+Na-2H]- 714.28307 244.0
[M]+ 693.30785 252.8
[M]- 693.30895 252.8
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.