CID 3008315

(2s)-n-[(1s,2s)-1-benzyl-2-hydroxy-2-[(2r,3r)-3-[[(2-phenoxyacetyl)amino]methyl]oxiran-2-yl]ethyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide

Structural Information

Molecular Formula
C33H39N3O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@@H]2[C@H](O2)CNC(=O)COC3=CC=CC=C3)O)NC(=O)COC4=CC=CC=C4
InChI
InChI=1S/C33H39N3O7/c1-22(2)30(36-29(38)21-42-25-16-10-5-11-17-25)33(40)35-26(18-23-12-6-3-7-13-23)31(39)32-27(43-32)19-34-28(37)20-41-24-14-8-4-9-15-24/h3-17,22,26-27,30-32,39H,18-21H2,1-2H3,(H,34,37)(H,35,40)(H,36,38)/t26-,27+,30-,31-,32-/m0/s1
InChIKey
JVYLXDOHWOLGJB-UFEBLFLJSA-N
Compound name
(2S)-N-[(1S,2S)-1-hydroxy-1-[(2R,3R)-3-[[(2-phenoxyacetyl)amino]methyl]oxiran-2-yl]-3-phenylpropan-2-yl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.2788 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.28608 227.1
[M+Na]+ 612.26802 224.1
[M-H]- 588.27152 236.6
[M+NH4]+ 607.31262 221.2
[M+K]+ 628.24196 223.4
[M+H-H2O]+ 572.27606 216.8
[M+HCOO]- 634.27700 243.0
[M+CH3COO]- 648.29265 263.4
[M+Na-2H]- 610.25347 224.2
[M]+ 589.27825 231.8
[M]- 589.27935 231.8
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.