CID 165805336

Rac-2-[(1r,5r)-6-{[(tert-butoxy)carbonyl]amino}-3-oxabicyclo[3.2.0]heptan-6-yl]acetic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)NC1(C[C@H]2[C@@H]1COC2)CC(=O)O
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-13(5-10(15)16)4-8-6-18-7-9(8)13/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,9+,13?/m1/s1
InChIKey
SAPBDKBLLYLZLG-LSOTWWMFSA-N
Compound name
2-[(1S,5S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxabicyclo[3.2.0]heptan-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.149246 162.8
[M+Na]+ 294.131188 165.3
[M-H]- 270.134694 165.7
[M+NH4]+ 289.175793 174.7
[M+K]+ 310.105128 169.1
[M+H-H2O]+ 254.139230 154.0
[M+HCOO]- 316.140171 177.8
[M+CH3COO]- 330.155821 198.7
[M+Na-2H]- 292.116636 166.0
[M]+ 271.14142142 172.6
[M]- 271.14251858 172.6
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

No patent data available for this compound.