CID 467743

Methyl (2s)-3-methyl-2-[[(2r,3r)-3-[(4-nitrophenoxy)methyl]oxirane-2-carbonyl]amino]butanoate

Structural Information

Molecular Formula
C16H20N2O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H]1[C@H](O1)COC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H20N2O7/c1-9(2)13(16(20)23-3)17-15(19)14-12(25-14)8-24-11-6-4-10(5-7-11)18(21)22/h4-7,9,12-14H,8H2,1-3H3,(H,17,19)/t12-,13+,14-/m1/s1
InChIKey
XMOADVOSZYERKM-HZSPNIEDSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2R,3R)-3-[(4-nitrophenoxy)methyl]oxirane-2-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.12704 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13432 172.2
[M+Na]+ 375.11626 177.1
[M-H]- 351.11976 179.9
[M+NH4]+ 370.16086 178.0
[M+K]+ 391.09020 172.4
[M+H-H2O]+ 335.12430 169.0
[M+HCOO]- 397.12524 193.4
[M+CH3COO]- 411.14089 212.0
[M+Na-2H]- 373.10171 175.0
[M]+ 352.12649 178.1
[M]- 352.12759 178.1
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.