CID 18755349

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

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=N1
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(8-11(16)17)9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
VGHPUFIBMDVHCT-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

266.12665 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 161.4
[M+Na]+ 289.115868 165.9
[M-H]- 265.119374 162.0
[M+NH4]+ 284.160473 175.2
[M+K]+ 305.089808 165.0
[M+H-H2O]+ 249.123910 154.3
[M+HCOO]- 311.124851 179.6
[M+CH3COO]- 325.140501 195.8
[M+Na-2H]- 287.101316 164.7
[M]+ 266.12610142 162.3
[M]- 266.12719858 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