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]+ 693.23888 252.3
[M+Na]+ 715.22082 256.2
[M-H]- 691.22432 249.2
[M+NH4]+ 710.26542 254.0
[M+K]+ 731.19476 250.7
[M+H-H2O]+ 675.22886 244.9
[M+HCOO]- 737.22980 255.6
[M+CH3COO]- 751.24545 259.3
[M+Na-2H]- 713.20627 276.9
[M]+ 692.23105 264.0
[M]- 692.23215 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.