CID 131752336

Dide-o-methyl-4-o-alpha-d-glucopyranosylsimmondsin

Structural Information

Molecular Formula
C20H31NO14
SMILES
C1C(C(C(/C(=C\C#N)/C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1-
InChIKey
XJQKQFRVSPIUIR-BHQIHCQQSA-N
Compound name
(2E)-2-[2,3-dihydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

509.17447 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.18175 231.6
[M+Na]+ 532.16369 229.3
[M+NH4]+ 527.20829 229.9
[M+K]+ 548.13763 233.5
[M-H]- 508.16719 222.9
[M+Na-2H]- 530.14914 245.2
[M]+ 509.17392 228.0
[M]- 509.17502 228.0
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.