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

2
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

literature stripe

Patent stripe

patents stripe