CID 170855564

Polygonumins b

Structural Information

Molecular Formula
C53H52O22
SMILES
CC(=O)OC1C(OC(C(C1O)O)OC2(C(C(C(O2)COC(=O)/C=C/C3=CC=C(C=C3)O)OC(=O)C)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC
InChI
InChI=1S/C53H52O22/c1-30(54)70-49-41(27-67-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(48(65)47(49)64)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)50(71-31(2)55)42(74-53)28-68-43(60)22-11-32-4-15-36(56)16-5-32/h4-26,41-42,47-52,56-59,64-65H,27-29H2,1-3H3/b22-11+,23-12+,24-14+,25-13+
InChIKey
JLFVIJSVKBPNPQ-GAFIELGKSA-N
Compound name
[3-acetyloxy-5-[5-acetyloxy-3,4-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1040.295 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.3023 301.9
[M+Na]+ 1063.2842 305.5
[M-H]- 1039.2877 308.1
[M+NH4]+ 1058.3288 305.1
[M+K]+ 1079.2582 295.6
[M+H-H2O]+ 1023.2923 286.0
[M+HCOO]- 1085.2932 305.4
[M+CH3COO]- 1099.3089 307.7
[M+Na-2H]- 1061.2697 324.5
[M]+ 1040.2945 322.3
[M]- 1040.2955 322.3
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.