CID 165520574

2-{[(tert-butoxy)carbonyl]amino}-3-{2-oxabicyclo[2.1.1]hexan-1-yl}propanoic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)NC(CC12CC(C1)CO2)C(=O)O
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-9(10(15)16)6-13-4-8(5-13)7-18-13/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
OCRJVUQPXKOJRP-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxabicyclo[2.1.1]hexan-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.149246 175.3
[M+Na]+ 294.131188 176.4
[M-H]- 270.134694 174.6
[M+NH4]+ 289.175793 191.1
[M+K]+ 310.105128 180.5
[M+H-H2O]+ 254.139230 168.8
[M+HCOO]- 316.140171 186.8
[M+CH3COO]- 330.155821 200.9
[M+Na-2H]- 292.116636 179.7
[M]+ 271.14142142 189.4
[M]- 271.14251858 189.4
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.