CID 447249

2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl)propionic acid

Structural Information

Molecular Formula
C11H19N2O7P
SMILES
CC(C)(C)C1=C(C(=NO1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKey
AGSOOCUNMTYPSE-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

28
Patents

322.093 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10028 173.4
[M+Na]+ 345.08222 178.1
[M-H]- 321.08572 171.0
[M+NH4]+ 340.12682 184.4
[M+K]+ 361.05616 179.0
[M+H-H2O]+ 305.09026 165.4
[M+HCOO]- 367.09120 193.1
[M+CH3COO]- 381.10685 202.1
[M+Na-2H]- 343.06767 173.2
[M]+ 322.09245 176.1
[M]- 322.09355 176.1
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