CID 7021570

(3r)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-fluorophenyl)butanoic acid

Structural Information

Molecular Formula
C15H20FNO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1F)CC(=O)O
InChI
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
PUMMDCKRQRQFAD-LLVKDONJSA-N
Compound name
(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

297.13763 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14491 168.5
[M+Na]+ 320.12685 173.2
[M-H]- 296.13035 169.1
[M+NH4]+ 315.17145 182.7
[M+K]+ 336.10079 171.6
[M+H-H2O]+ 280.13489 161.3
[M+HCOO]- 342.13583 186.3
[M+CH3COO]- 356.15148 203.1
[M+Na-2H]- 318.11230 169.4
[M]+ 297.13708 168.9
[M]- 297.13818 168.9
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

patents stripe