CID 442689

Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol

Structural Information

Molecular Formula
C45H38O18
SMILES
C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI
InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1
InChIKey
QZNRDKYJASOYMZ-BLBVDZAISA-N
Compound name
(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.2058 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.21308 270.4
[M+Na]+ 889.19502 280.4
[M-H]- 865.19852 270.9
[M+NH4]+ 884.23962 275.4
[M+K]+ 905.16896 274.0
[M+H-H2O]+ 849.20306 264.7
[M+HCOO]- 911.20400 276.5
[M+CH3COO]- 925.21965 279.4
[M+Na-2H]- 887.18047 296.7
[M]+ 866.20525 296.2
[M]- 866.20635 296.2
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

No patent data available for this compound.