CID 101260573

Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside

Structural Information

Molecular Formula
C20H28O10
SMILES
CC(CO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/CO)OC)O)O)O
InChI
InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1
InChIKey
NUZPXHFCBKVLFX-QCIYUQLOSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.16824 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17552 196.9
[M+Na]+ 451.15746 199.5
[M-H]- 427.16096 196.9
[M+NH4]+ 446.20206 201.8
[M+K]+ 467.13140 199.1
[M+H-H2O]+ 411.16550 189.0
[M+HCOO]- 473.16644 206.5
[M+CH3COO]- 487.18209 219.2
[M+Na-2H]- 449.14291 192.3
[M]+ 428.16769 199.5
[M]- 428.16879 199.5
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.