CID 177793286

5-({[(tert-butoxy)carbonyl]amino}methyl)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)(COC2)C(=O)O
InChI
InChI=1S/C13H21NO5/c1-11(2,3)19-10(17)14-6-12-4-13(5-12,9(15)16)8-18-7-12/h4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
WYEYKURXMMVINJ-UHFFFAOYSA-N
Compound name
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14925 176.7
[M+Na]+ 294.13119 178.5
[M-H]- 270.13469 174.0
[M+NH4]+ 289.17579 191.6
[M+K]+ 310.10513 182.5
[M+H-H2O]+ 254.13923 168.7
[M+HCOO]- 316.14017 184.5
[M+CH3COO]- 330.15582 201.9
[M+Na-2H]- 292.11664 186.4
[M]+ 271.14142 189.7
[M]- 271.14252 189.7
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.