CID 165991307

4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C13H23NO5
SMILES
CC(C)(C)OC(=O)NCCC1(CCOCC1)C(=O)O
InChI
InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-7-4-13(10(15)16)5-8-18-9-6-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
DWLNCNIMQJBRFY-UHFFFAOYSA-N
Compound name
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.15762 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.164896 163.5
[M+Na]+ 296.146838 166.2
[M-H]- 272.150344 165.1
[M+NH4]+ 291.191443 179.0
[M+K]+ 312.120778 167.4
[M+H-H2O]+ 256.154880 158.5
[M+HCOO]- 318.155821 179.0
[M+CH3COO]- 332.171471 195.3
[M+Na-2H]- 294.132286 167.7
[M]+ 273.15707142 162.9
[M]- 273.15816858 162.9
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

No patent data available for this compound.