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]+ 244.154336 157.1
[M+Na]+ 266.136278 161.3
[M-H]- 242.139784 157.0
[M+NH4]+ 261.180883 166.9
[M+K]+ 282.110218 163.2
[M+H-H2O]+ 226.144320 146.7
[M+HCOO]- 288.145261 168.4
[M+CH3COO]- 302.160911 192.2
[M+Na-2H]- 264.121726 158.6
[M]+ 243.14651142 163.9
[M]- 243.14760858 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.