CID 467314

Oolonghomobisflavans

Structural Information

Molecular Formula
C45H36O22
SMILES
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)CC3=C(C4=C(C=C3O)OC([C@@H](C4)OC(=O)C5=CC(=C(C(=C5)O)O)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/C45H36O22/c46-22-12-32-20(10-34(42(64-32)14-1-24(48)38(58)25(49)2-14)66-44(62)16-5-28(52)40(60)29(53)6-16)36(56)18(22)9-19-23(47)13-33-21(37(19)57)11-35(43(65-33)15-3-26(50)39(59)27(51)4-15)67-45(63)17-7-30(54)41(61)31(55)8-17/h1-8,12-13,34-35,42-43,46-61H,9-11H2/t34-,35-,42-,43?/m1/s1
InChIKey
XFXWWUQNBXYTCW-SFFZJNTBSA-N
Compound name
[(3R)-6-[[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-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
1
Annotation Hits

0
References

1
Patents

928.1698 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.17708 282.6
[M+Na]+ 951.15902 292.0
[M-H]- 927.16252 286.1
[M+NH4]+ 946.20362 287.7
[M+K]+ 967.13296 283.0
[M+H-H2O]+ 911.16706 274.1
[M+HCOO]- 973.16800 288.4
[M+CH3COO]- 987.18365 291.0
[M+Na-2H]- 949.14447 308.6
[M]+ 928.16925 306.9
[M]- 928.17035 306.9
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

patents stripe