CID 171120371

Implexaflavone

Structural Information

Molecular Formula
C38H40O18
SMILES
C=C(/C=C/CC1=CC(=C(C=C1)O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O)O)CO
InChI
InChI=1S/C38H40O18/c1-16(3-2-4-17-5-7-20(40)22(42)9-17)52-36-28(14-39)55-37(35(50)33(36)48)51-15-29-31(46)32(47)34(49)38(56-29)53-19-11-24(44)30-25(45)13-26(54-27(30)12-19)18-6-8-21(41)23(43)10-18/h2-3,5-13,28-29,31-44,46-50H,1,4,14-15H2/b3-2+/t28-,29-,31-,32+,33-,34-,35-,36-,37-,38-/m1/s1
InChIKey
GHGPEYHIJGZMEM-DWQSOOKNSA-N
Compound name
2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(3E)-5-(3,4-dihydroxyphenyl)penta-1,3-dien-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.22144 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.22872 265.2
[M+Na]+ 807.21066 270.0
[M-H]- 783.21416 263.6
[M+NH4]+ 802.25526 267.6
[M+K]+ 823.18460 264.2
[M+H-H2O]+ 767.21870 257.0
[M+HCOO]- 829.21964 268.8
[M+CH3COO]- 843.23529 272.1
[M+Na-2H]- 805.19611 289.9
[M]+ 784.22089 280.2
[M]- 784.22199 280.2
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.