CID 170855410

Polygonumins c

Structural Information

Molecular Formula
C50H48O20
SMILES
CC(=O)OC1C(OC(C1OC(=O)/C=C/C2=CC=C(C=C2)O)(COC(=O)/C=C/C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)COC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C50H48O20/c1-29(51)66-47-39(27-64-41(57)23-11-31-4-16-35(53)17-5-31)69-50(28-65-42(58)24-12-32-6-18-36(54)19-7-32,48(47)68-43(59)25-13-33-8-20-37(55)21-9-33)70-49-46(62)45(61)44(60)38(67-49)26-63-40(56)22-10-30-2-14-34(52)15-3-30/h2-25,38-39,44-49,52-55,60-62H,26-28H2,1H3/b22-10+,23-11+,24-12+,25-13+
InChIKey
YLRHMDGJQSVXSW-WJHLFXRHSA-N
Compound name
[6-[4-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.27386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.28114 291.1
[M+Na]+ 991.26308 295.2
[M-H]- 967.26658 295.8
[M+NH4]+ 986.30768 294.2
[M+K]+ 1007.2370 286.8
[M+H-H2O]+ 951.27112 275.0
[M+HCOO]- 1013.2721 294.7
[M+CH3COO]- 1027.2877 297.3
[M+Na-2H]- 989.24853 312.7
[M]+ 968.27331 311.0
[M]- 968.27441 311.0
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.