CID 131750996

1-o-cinnamoyl-beta-d-gentiobiose

Structural Information

Molecular Formula
C21H28O12
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2/b7-6+
InChIKey
VFNCMPJNJCOCMS-VOTSOKGWSA-N
Compound name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.15808 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16536 207.0
[M+Na]+ 495.14730 212.2
[M+NH4]+ 490.19190 206.8
[M+K]+ 511.12124 213.5
[M-H]- 471.15080 207.3
[M+Na-2H]- 493.13275 203.0
[M]+ 472.15753 206.9
[M]- 472.15863 206.9
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.