CID 101422336

[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (z)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C30H26O12
SMILES
C1=CC=C(C=C1)/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C30H26O12/c31-17-9-7-16(8-10-17)28-29(25(36)23-19(33)12-18(32)13-20(23)40-28)42-30-27(38)26(37)24(35)21(41-30)14-39-22(34)11-6-15-4-2-1-3-5-15/h1-13,21,24,26-27,30-33,35,37-38H,14H2/b11-6-/t21-,24-,26+,27-,30+/m1/s1
InChIKey
GWZPLSXOUZIKAN-MJQMJKKESA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.14246 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.14974 233.8
[M+Na]+ 601.13168 237.2
[M-H]- 577.13518 241.3
[M+NH4]+ 596.17628 230.4
[M+K]+ 617.10562 237.9
[M+H-H2O]+ 561.13972 221.6
[M+HCOO]- 623.14066 240.0
[M+CH3COO]- 637.15631 249.4
[M+Na-2H]- 599.11713 230.8
[M]+ 578.14191 236.4
[M]- 578.14301 236.4
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.