CID 100978780

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H28O15
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C31H28O15/c1-42-29-18(35)11-19-22(24(29)38)25(39)30(28(44-19)14-5-8-16(33)17(34)10-14)46-31-27(41)26(40)23(37)20(45-31)12-43-21(36)9-4-13-2-6-15(32)7-3-13/h2-11,20,23,26-27,31-35,37-38,40-41H,12H2,1H3/b9-4+/t20-,23-,26+,27-,31+/m1/s1
InChIKey
KJWWXDAOVGVYQG-JYTUTVMXSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.1428 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.15008 241.4
[M+Na]+ 663.13202 247.2
[M-H]- 639.13552 239.7
[M+NH4]+ 658.17662 243.9
[M+K]+ 679.10596 239.4
[M+H-H2O]+ 623.14006 230.5
[M+HCOO]- 685.14100 245.7
[M+CH3COO]- 699.15665 249.5
[M+Na-2H]- 661.11747 263.4
[M]+ 640.14225 256.7
[M]- 640.14335 256.7
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.