CID 101758854

1-sinapoyl-2,2'-diferuloylgentiobiose

Structural Information

Molecular Formula
C43H48O21
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1
InChIKey
JULNRMTUIWVSQY-KAVFSUIXSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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

900.2688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.27608 285.8
[M+Na]+ 923.25802 288.9
[M-H]- 899.26152 286.5
[M+NH4]+ 918.30262 287.5
[M+K]+ 939.23196 278.9
[M+H-H2O]+ 883.26606 274.0
[M+HCOO]- 945.26700 288.4
[M+CH3COO]- 959.28265 291.2
[M+Na-2H]- 921.24347 310.5
[M]+ 900.26825 298.2
[M]- 900.26935 298.2
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.