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]+ 318.144816 173.9
[M+Na]+ 340.126758 179.2
[M-H]- 316.130264 174.2
[M+NH4]+ 335.171363 185.4
[M+K]+ 356.100698 177.0
[M+H-H2O]+ 300.134800 165.9
[M+HCOO]- 362.135741 189.5
[M+CH3COO]- 376.151391 206.5
[M+Na-2H]- 338.112206 178.8
[M]+ 317.13699142 175.7
[M]- 317.13808858 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.