CID 468025

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

Structural Information

Molecular Formula
C33H47N3O8S
SMILES
CC(C)C(C(C)C)NC(=O)OC[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/C33H47N3O8S/c1-21(2)27(22(3)4)35-31(38)43-20-26-28(44-26)25(18-23-14-10-8-11-15-23)34-30(37)29(33(5,6)45(7,40)41)36-32(39)42-19-24-16-12-9-13-17-24/h8-17,21-22,25-29H,18-20H2,1-7H3,(H,34,37)(H,35,38)(H,36,39)/t25-,26-,28+,29+/m0/s1
InChIKey
CCFOMXGXLGXLMN-HFEYRCFBSA-N
Compound name
[(2S,3R)-3-[(1S)-1-[[(2R)-3-methyl-3-methylsulfonyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl N-(2,4-dimethylpentan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.3084 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.31568 236.3
[M+Na]+ 668.29762 232.3
[M-H]- 644.30112 243.5
[M+NH4]+ 663.34222 229.9
[M+K]+ 684.27156 232.8
[M+H-H2O]+ 628.30566 228.0
[M+HCOO]- 690.30660 244.0
[M+CH3COO]- 704.32225 272.8
[M+Na-2H]- 666.28307 233.9
[M]+ 645.30785 245.8
[M]- 645.30895 245.8
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.