CID 101422316

4''-o-(4-hydroxycinnaamoyl)afzelin

Structural Information

Molecular Formula
C30H26O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
InChI
InChI=1S/C30H26O12/c1-14-27(41-22(35)11-4-15-2-7-17(31)8-3-15)25(37)26(38)30(39-14)42-29-24(36)23-20(34)12-19(33)13-21(23)40-28(29)16-5-9-18(32)10-6-16/h2-14,25-27,30-34,37-38H,1H3/b11-4+/t14-,25-,26+,27-,30-/m0/s1
InChIKey
RFTKNPGPPJOOBI-NTWDEFLTSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.14246 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.14974 235.3
[M+Na]+ 601.13168 239.5
[M-H]- 577.13518 243.1
[M+NH4]+ 596.17628 232.1
[M+K]+ 617.10562 240.4
[M+H-H2O]+ 561.13972 223.2
[M+HCOO]- 623.14066 241.4
[M+CH3COO]- 637.15631 251.0
[M+Na-2H]- 599.11713 231.5
[M]+ 578.14191 238.3
[M]- 578.14301 238.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.