CID 478624

Malibotal b

Structural Information

Molecular Formula
C28H20O9
SMILES
C1=CC(=CC=C1[C@@H]2[C@@H](C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5O)O)O)C6=CC(=C(C=C6)O)O)O)O
InChI
InChI=1S/C28H20O9/c29-13-4-1-11(2-5-13)21-23-18(33)10-19(34)27(36)24(23)25-22-15(26(21)35)8-14(30)9-20(22)37-28(25)12-3-6-16(31)17(32)7-12/h1-10,21,26,29-36H/t21-,26+/m0/s1
InChIKey
OTJUFGKCGUDJEI-HFZDXXHNSA-N
Compound name
(8S,9S)-16-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaene-3,4,6,9,12-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.11072 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11800 222.9
[M+Na]+ 523.09994 231.2
[M-H]- 499.10344 230.0
[M+NH4]+ 518.14454 228.7
[M+K]+ 539.07388 233.9
[M+H-H2O]+ 483.10798 217.9
[M+HCOO]- 545.10892 231.2
[M+CH3COO]- 559.12457 229.5
[M+Na-2H]- 521.08539 222.0
[M]+ 500.11017 224.9
[M]- 500.11127 224.9
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

No patent data available for this compound.