CID 131751263

Gentiobiosyl 2-methyl-6-oxo-2e,4e-heptadienoate

Structural Information

Molecular Formula
C20H30O13
SMILES
CC(=O)/C=C/C=C(\C)/C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+
InChIKey
YFKTUCLAEHYWLL-MSLMYCKWSA-N
Compound name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.16864 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.17592 205.4
[M+Na]+ 501.15786 206.9
[M+NH4]+ 496.20246 212.3
[M+K]+ 517.13180 211.0
[M-H]- 477.16136 201.2
[M+Na-2H]- 499.14331 196.6
[M]+ 478.16809 203.1
[M]- 478.16919 203.1
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.