CID 14520989

Oolonghomobisflavan a

Structural Information

Molecular Formula
C45H36O22
SMILES
C1C(C(OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)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/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2
InChIKey
BJFGFQSYHAXQPO-UHFFFAOYSA-N
Compound name
[8-[[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-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
2
Annotation Hits

0
References

109
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 285.6
[M+Na]+ 951.15902 289.0
[M+NH4]+ 946.20362 288.8
[M+K]+ 967.13296 294.0
[M-H]- 927.16252 284.6
[M+Na-2H]- 949.14447 310.3
[M]+ 928.16925 287.5
[M]- 928.17035 287.5
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

patents stripe