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]+ 272.14925 175.3
[M+Na]+ 294.13119 176.4
[M-H]- 270.13469 174.6
[M+NH4]+ 289.17579 191.1
[M+K]+ 310.10513 180.5
[M+H-H2O]+ 254.13923 168.8
[M+HCOO]- 316.14017 186.8
[M+CH3COO]- 330.15582 200.9
[M+Na-2H]- 292.11664 179.7
[M]+ 271.14142 189.4
[M]- 271.14252 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.