CID 131751308

Flavonol base + 3o, o-hex-hex, o-hex-hex-feruloyl

Structural Information

Molecular Formula
C49H58O29
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C8=CC=C(C=C8)O)CO)O)O)CO)O)O)O
InChI
InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+
InChIKey
KFEVJAZSURUKLX-YCRREMRBSA-N
Compound name
[2-[2-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1110.3064 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.3137 313.3
[M+Na]+ 1133.2956 317.8
[M-H]- 1109.2991 314.7
[M+NH4]+ 1128.3402 316.3
[M+K]+ 1149.2696 313.1
[M+H-H2O]+ 1093.3037 313.4
[M+HCOO]- 1155.3046 316.3
[M+CH3COO]- 1169.3203 318.3
[M+Na-2H]- 1131.2811 342.5
[M]+ 1110.3059 324.7
[M]- 1110.3069 324.7
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.