CID 102152494

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C32H30O13
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C32H30O13/c1-40-19-10-6-17(7-11-19)30-31(27(37)25-21(34)13-20(41-2)14-22(25)43-30)45-32-29(39)28(38)26(36)23(44-32)15-42-24(35)12-5-16-3-8-18(33)9-4-16/h3-14,23,26,28-29,32-34,36,38-39H,15H2,1-2H3/b12-5+/t23-,26-,28+,29-,32+/m1/s1
InChIKey
OENCTPINFNHOAQ-MEWSQNFOSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.16864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.17592 244.5
[M+Na]+ 645.15786 247.7
[M-H]- 621.16136 253.1
[M+NH4]+ 640.20246 240.0
[M+K]+ 661.13180 250.1
[M+H-H2O]+ 605.16590 231.4
[M+HCOO]- 667.16684 251.5
[M+CH3COO]- 681.18249 260.3
[M+Na-2H]- 643.14331 240.7
[M]+ 622.16809 251.0
[M]- 622.16919 251.0
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.