CID 102075698

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Structural Information

Molecular Formula
C33H40O16
SMILES
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C33H40O16/c1-13(2)4-9-16-18(45-32-27(42)25(40)22(37)19(11-34)46-32)10-17(36)21-24(39)31(49-33-28(43)26(41)23(38)20(12-35)47-33)29(48-30(16)21)14-5-7-15(44-3)8-6-14/h4-8,10,19-20,22-23,25-28,32-38,40-43H,9,11-12H2,1-3H3/t19-,20-,22-,23-,25+,26+,27-,28-,32-,33+/m1/s1
InChIKey
OKSDRSVOPASNHO-KSEOACTISA-N
Compound name
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.2316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.238876 252.3
[M+Na]+ 715.220818 256.2
[M-H]- 691.224324 249.2
[M+NH4]+ 710.265423 254.0
[M+K]+ 731.194758 250.7
[M+H-H2O]+ 675.228860 244.9
[M+HCOO]- 737.229801 255.6
[M+CH3COO]- 751.245451 259.3
[M+Na-2H]- 713.206266 276.9
[M]+ 692.23105142 264.0
[M]- 692.23214858 264.0
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.