CID 85236310

3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 2-o-(galloyl-glucoside)

Structural Information

Molecular Formula
C23H28O13
SMILES
COC1=C(C=CC(=C1)CC(CO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3
InChIKey
DNVSCVOVXAMHOG-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.153 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.16028 212.5
[M+Na]+ 535.14222 213.9
[M-H]- 511.14572 212.5
[M+NH4]+ 530.18682 211.4
[M+K]+ 551.11616 215.6
[M+H-H2O]+ 495.15026 202.9
[M+HCOO]- 557.15120 217.5
[M+CH3COO]- 571.16685 233.6
[M+Na-2H]- 533.12767 206.4
[M]+ 512.15245 214.6
[M]- 512.15355 214.6
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.