CID 5280665

1,2-di-o-sinapoyl-beta-d-glucose

Structural Information

Molecular Formula
C28H32O14
SMILES
COC1=CC(=CC(=C1O)OC)/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)OC)O)OC)CO)O)O
InChI
InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
InChIKey
KQDOTXAUJBODDM-STUNQXDBSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

592.1792 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 230.7
[M+Na]+ 615.16842 232.7
[M-H]- 591.17192 234.3
[M+NH4]+ 610.21302 228.5
[M+K]+ 631.14236 235.0
[M+H-H2O]+ 575.17646 220.1
[M+HCOO]- 637.17740 239.3
[M+CH3COO]- 651.19305 253.0
[M+Na-2H]- 613.15387 223.8
[M]+ 592.17865 239.1
[M]- 592.17975 239.1
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.