CID 102445842

[(3s,4r,5s)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C30H26O13
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29-,30+/m0/s1
InChIKey
JXONCIVNSCDGQY-COUSOQSRSA-N
Compound name
[(3S,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1373 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 233.2
[M+Na]+ 617.12652 237.9
[M-H]- 593.13002 241.8
[M+NH4]+ 612.17112 233.1
[M+K]+ 633.10046 239.7
[M+H-H2O]+ 577.13456 223.8
[M+HCOO]- 639.13550 241.8
[M+CH3COO]- 653.15115 250.1
[M+Na-2H]- 615.11197 250.4
[M]+ 594.13675 240.1
[M]- 594.13785 240.1
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.