CID 122812

Nsc370274

Structural Information

Molecular Formula
C12H17NO8
SMILES
C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2
InChIKey
HASDUOHKNMHNJA-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

303.09543 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.102706 162.2
[M+Na]+ 326.084648 170.9
[M-H]- 302.088154 162.2
[M+NH4]+ 321.129253 174.6
[M+K]+ 342.058588 168.0
[M+H-H2O]+ 286.092690 152.2
[M+HCOO]- 348.093631 171.4
[M+CH3COO]- 362.109281 201.4
[M+Na-2H]- 324.070096 162.3
[M]+ 303.09488142 155.3
[M]- 303.09597858 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe