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 174.5
[M+Na]+ 370.11086 180.8
[M-H]- 346.11436 172.8
[M+NH4]+ 365.15546 181.4
[M+K]+ 386.08480 178.6
[M+H-H2O]+ 330.11890 163.2
[M+HCOO]- 392.11984 178.8
[M+CH3COO]- 406.13549 210.8
[M+Na-2H]- 368.09631 171.0
[M]+ 347.12109 164.6
[M]- 347.12219 164.6
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.