CID 9881695

Methyl (3s)-3-(((1,1-dimethylethoxy)carbonyl)amino)-5-fluoro-4-oxopentanoate

Structural Information

Molecular Formula
C11H18FNO5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)CF
InChI
InChI=1S/C11H18FNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKey
MXOOUCRHWJYCAL-ZETCQYMHSA-N
Compound name
methyl (3S)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

50
References

154
Patents

263.1169 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12418 158.0
[M+Na]+ 286.10612 162.8
[M-H]- 262.10962 156.6
[M+NH4]+ 281.15072 174.2
[M+K]+ 302.08006 164.0
[M+H-H2O]+ 246.11416 151.8
[M+HCOO]- 308.11510 176.5
[M+CH3COO]- 322.13075 198.3
[M+Na-2H]- 284.09157 158.4
[M]+ 263.11635 160.9
[M]- 263.11745 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe