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]+ 304.10271 162.2
[M+Na]+ 326.08465 170.9
[M-H]- 302.08815 162.2
[M+NH4]+ 321.12925 174.6
[M+K]+ 342.05859 168.0
[M+H-H2O]+ 286.09269 152.2
[M+HCOO]- 348.09363 171.4
[M+CH3COO]- 362.10928 201.4
[M+Na-2H]- 324.07010 162.3
[M]+ 303.09488 155.3
[M]- 303.09598 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.