CID 2734406

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

Structural Information

Molecular Formula
C13H23NO5
SMILES
CC(C)(C)OC(=O)NC(CC1CCOCC1)C(=O)O
InChI
InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
NKYZORHKIYSSEL-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

273.15762 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.164896 164.3
[M+Na]+ 296.146838 165.8
[M-H]- 272.150344 165.7
[M+NH4]+ 291.191443 177.6
[M+K]+ 312.120778 167.1
[M+H-H2O]+ 256.154880 158.1
[M+HCOO]- 318.155821 178.8
[M+CH3COO]- 332.171471 196.7
[M+Na-2H]- 294.132286 165.8
[M]+ 273.15707142 162.6
[M]- 273.15816858 162.6
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