CID 11622083

Dtxsid001098612

Structural Information

Molecular Formula
C44H34O21
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1
InChIKey
FUNWNVWJOMCWIL-WZPNJOEPSA-N
Compound name
[(2R,3R)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.15924 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.16652 281.3
[M+Na]+ 921.14846 284.8
[M+NH4]+ 916.19306 284.4
[M+K]+ 937.12240 289.9
[M-H]- 897.15196 280.1
[M+Na-2H]- 919.13391 305.8
[M]+ 898.15869 283.1
[M]- 898.15979 283.1
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.