CID 468285

Phenethyl 6-galloylglucoside

Structural Information

Molecular Formula
C21H24O10
SMILES
C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
InChI
InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2
InChIKey
ZMYPTBCSUJAIQL-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.13693 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14421 198.0
[M+Na]+ 459.12615 201.3
[M-H]- 435.12965 200.5
[M+NH4]+ 454.17075 201.5
[M+K]+ 475.10009 200.3
[M+H-H2O]+ 419.13419 188.9
[M+HCOO]- 481.13513 207.6
[M+CH3COO]- 495.15078 218.8
[M+Na-2H]- 457.11160 195.1
[M]+ 436.13638 198.3
[M]- 436.13748 198.3
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.