CID 166000362

Tert-butyl (1rs,4rs&,5sr&,6sr)-4,5-dihydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]2[C@@H]1[C@@H]([C@@H](CC2)O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-7-4-5-8(14)10(15)9(7)13/h7-10,14-15H,4-6H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKey
INYWMNSBVPKXEE-SGIHWFKDSA-N
Compound name
tert-butyl (1S,4R,5S,6R)-4,5-dihydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14706 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15434 157.1
[M+Na]+ 266.13628 161.3
[M-H]- 242.13978 157.0
[M+NH4]+ 261.18088 166.9
[M+K]+ 282.11022 163.2
[M+H-H2O]+ 226.14432 146.7
[M+HCOO]- 288.14526 168.4
[M+CH3COO]- 302.16091 192.2
[M+Na-2H]- 264.12173 158.6
[M]+ 243.14651 163.9
[M]- 243.14761 163.9
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.