CID 6398332

Methyl (2r)-2-(boranylcarbonylamino)-4-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]butanoate

Structural Information

Molecular Formula
C12H20BNO8
SMILES
[B]C(=O)N[C@H](CC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C12H20BNO8/c1-21-11(19)5(14-12(13)20)2-3-6-8(16)10(18)9(17)7(4-15)22-6/h5-10,15-18H,2-4H2,1H3,(H,14,20)/t5-,6+,7-,8+,9+,10-/m1/s1
InChIKey
MJYMHFMYIJHACA-VJILJNLWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1282 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13548 169.9
[M+Na]+ 340.11742 172.8
[M-H]- 316.12092 168.1
[M+NH4]+ 335.16202 179.9
[M+K]+ 356.09136 173.4
[M+H-H2O]+ 300.12546 163.7
[M+HCOO]- 362.12640 181.8
[M+CH3COO]- 376.14205 202.4
[M+Na-2H]- 338.10287 167.0
[M]+ 317.12765 169.1
[M]- 317.12875 169.1
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.