CID 54593600

(2s)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinazolin-4-yl)propanoic acid

Structural Information

Molecular Formula
C16H19N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=NC=NC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)19-13(14(20)21)8-12-10-6-4-5-7-11(10)17-9-18-12/h4-7,9,13H,8H2,1-3H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKey
WPVIALZDLJCBGU-ZDUSSCGKSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinazolin-4-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.13754 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 173.9
[M+Na]+ 340.12676 179.2
[M-H]- 316.13026 174.2
[M+NH4]+ 335.17136 185.4
[M+K]+ 356.10070 177.0
[M+H-H2O]+ 300.13480 165.9
[M+HCOO]- 362.13574 189.5
[M+CH3COO]- 376.15139 206.5
[M+Na-2H]- 338.11221 178.8
[M]+ 317.13699 175.7
[M]- 317.13809 175.7
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

No patent data available for this compound.