CID 2761784

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

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CN=CC=C1
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKey
GQWRNLFTLLZYBJ-JTQLQIEISA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

266.12665 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 161.4
[M+Na]+ 289.11587 165.9
[M-H]- 265.11937 162.0
[M+NH4]+ 284.16047 175.2
[M+K]+ 305.08981 165.0
[M+H-H2O]+ 249.12391 154.3
[M+HCOO]- 311.12485 179.6
[M+CH3COO]- 325.14050 195.8
[M+Na-2H]- 287.10132 164.7
[M]+ 266.12610 162.3
[M]- 266.12720 162.3
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