CID 101758853

1,2-diferuloylgentiobiose

Structural Information

Molecular Formula
C32H38O17
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKey
DTGPXHDRUSYIIK-ANORCUJWSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.2109 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.21818 250.0
[M+Na]+ 717.20012 252.3
[M-H]- 693.20362 247.2
[M+NH4]+ 712.24472 250.8
[M+K]+ 733.17406 245.6
[M+H-H2O]+ 677.20816 238.5
[M+HCOO]- 739.20910 252.4
[M+CH3COO]- 753.22475 271.0
[M+Na-2H]- 715.18557 273.2
[M]+ 694.21035 257.8
[M]- 694.21145 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.