CID 139022543

Rac-methyl (1r,2r,4s,5s)-4-{[(tert-butoxy)carbonyl]amino}bicyclo[3.1.0]hexane-2-carboxylate

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@H]([C@H]2[C@@H]1C2)C(=O)OC
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-10-6-9(11(15)17-4)7-5-8(7)10/h7-10H,5-6H2,1-4H3,(H,14,16)/t7-,8+,9-,10+/m1/s1
InChIKey
TXYDJOJXXSJPLC-RGOKHQFPSA-N
Compound name
methyl (1R,2R,4S,5S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.14706 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 158.4
[M+Na]+ 278.13628 166.3
[M-H]- 254.13978 163.5
[M+NH4]+ 273.18088 173.5
[M+K]+ 294.11022 163.7
[M+H-H2O]+ 238.14432 153.8
[M+HCOO]- 300.14526 177.6
[M+CH3COO]- 314.16091 199.8
[M+Na-2H]- 276.12173 160.4
[M]+ 255.14651 163.9
[M]- 255.14761 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.