CID 5375020

Dide-o-methylsimmondsin

Structural Information

Molecular Formula
C14H21NO9
SMILES
C1C(C(C(/C(=C\C#N)/C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-
InChIKey
MRQYIJOEUFLPMV-KTAJNNJTSA-N
Compound name
(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

347.12164 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12892 172.9
[M+Na]+ 370.11086 177.9
[M+NH4]+ 365.15546 171.7
[M+K]+ 386.08480 175.1
[M-H]- 346.11436 163.9
[M+Na-2H]- 368.09631 167.1
[M]+ 347.12109 169.4
[M]- 347.12219 169.4
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.