CID 467741

[(2s,3r)-3-[(4-nitrophenoxy)methyl]oxiran-2-yl]methyl (2r)-2-[[(2r)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C28H35N3O9
SMILES
CC(C)[C@H](C(=O)N[C@H](C(C)C)C(=O)OC[C@H]1[C@H](O1)COC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H35N3O9/c1-17(2)24(30-28(34)39-14-19-8-6-5-7-9-19)26(32)29-25(18(3)4)27(33)38-16-23-22(40-23)15-37-21-12-10-20(11-13-21)31(35)36/h5-13,17-18,22-25H,14-16H2,1-4H3,(H,29,32)(H,30,34)/t22-,23+,24-,25-/m1/s1
InChIKey
ZREKTFWTSOVRRX-ZFFYZDHPSA-N
Compound name
[(2S,3R)-3-[(4-nitrophenoxy)methyl]oxiran-2-yl]methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2373 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.24458 218.9
[M+Na]+ 580.22652 217.2
[M-H]- 556.23002 227.4
[M+NH4]+ 575.27112 229.3
[M+K]+ 596.20046 213.4
[M+H-H2O]+ 540.23456 213.7
[M+HCOO]- 602.23550 225.3
[M+CH3COO]- 616.25115 250.8
[M+Na-2H]- 578.21197 217.1
[M]+ 557.23675 225.4
[M]- 557.23785 225.4
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.