CID 467740

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

Structural Information

Molecular Formula
C23H26N2O8
SMILES
CC(C)[C@H](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/C23H26N2O8/c1-15(2)21(24-23(27)32-12-16-6-4-3-5-7-16)22(26)31-14-20-19(33-20)13-30-18-10-8-17(9-11-18)25(28)29/h3-11,15,19-21H,12-14H2,1-2H3,(H,24,27)/t19-,20+,21-/m1/s1
InChIKey
UNBXKYWIOPBMGI-QHAWAJNXSA-N
Compound name
[(2S,3R)-3-[(4-nitrophenoxy)methyl]oxiran-2-yl]methyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1689 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17618 198.2
[M+Na]+ 481.15812 200.3
[M-H]- 457.16162 207.7
[M+NH4]+ 476.20272 198.9
[M+K]+ 497.13206 195.4
[M+H-H2O]+ 441.16616 193.1
[M+HCOO]- 503.16710 218.4
[M+CH3COO]- 517.18275 229.4
[M+Na-2H]- 479.14357 200.3
[M]+ 458.16835 204.8
[M]- 458.16945 204.8
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.