CID 467315

Theasinensin b

Structural Information

Molecular Formula
C37H30O18
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1
InChIKey
CTVAVEOYQKVFFY-DUSGSIEYSA-N
Compound name
[(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

45
Patents

762.1432 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.15048 256.4
[M+Na]+ 785.13242 264.8
[M-H]- 761.13592 256.7
[M+NH4]+ 780.17702 260.5
[M+K]+ 801.10636 257.7
[M+H-H2O]+ 745.14046 247.8
[M+HCOO]- 807.14140 261.9
[M+CH3COO]- 821.15705 265.2
[M+Na-2H]- 783.11787 281.0
[M]+ 762.14265 277.5
[M]- 762.14375 277.5
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