CID 145867356

Rac-(1r,6s,7s,8s)-8-{[(tert-butoxy)carbonyl]amino}bicyclo[4.2.0]octane-7-carboxylic acid

Structural Information

Molecular Formula
C14H23NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O
InChI
InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8(9)10(11)12(16)17/h8-11H,4-7H2,1-3H3,(H,15,18)(H,16,17)/t8-,9+,10-,11-/m0/s1
InChIKey
LPTNDAAGENMGBC-VLEAKVRGSA-N
Compound name
(1R,6S,7S,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[4.2.0]octane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.16272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.17000 164.2
[M+Na]+ 292.15194 165.9
[M-H]- 268.15544 166.0
[M+NH4]+ 287.19654 174.0
[M+K]+ 308.12588 168.4
[M+H-H2O]+ 252.15998 153.2
[M+HCOO]- 314.16092 177.6
[M+CH3COO]- 328.17657 201.6
[M+Na-2H]- 290.13739 164.9
[M]+ 269.16217 170.4
[M]- 269.16327 170.4
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.