CID 487134

Bengazole z

Structural Information

Molecular Formula
C13H18N2O6
SMILES
C[C@@H]([C@H]([C@H](C[C@H](C1=COC(=N1)CC2=CN=CO2)O)O)O)O
InChI
InChI=1S/C13H18N2O6/c1-7(16)13(19)11(18)3-10(17)9-5-20-12(15-9)2-8-4-14-6-21-8/h4-7,10-11,13,16-19H,2-3H2,1H3/t7-,10+,11-,13+/m0/s1
InChIKey
YRTRIOYYQNZBGH-LXOIKGMDSA-N
Compound name
(1R,3S,4R,5S)-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexane-1,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1165 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12378 166.4
[M+Na]+ 321.10572 171.1
[M-H]- 297.10922 167.3
[M+NH4]+ 316.15032 176.3
[M+K]+ 337.07966 171.9
[M+H-H2O]+ 281.11376 159.4
[M+HCOO]- 343.11470 180.7
[M+CH3COO]- 357.13035 192.6
[M+Na-2H]- 319.09117 165.2
[M]+ 298.11595 169.3
[M]- 298.11705 169.3
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.