CID 102147858

[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H28O13
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O
InChI
InChI=1S/C31H28O13/c1-41-21-10-14(2-8-17(21)34)3-9-24(37)44-31-29(40)27(38)23(13-32)43-30(31)26-19(36)12-22-25(28(26)39)18(35)11-20(42-22)15-4-6-16(33)7-5-15/h2-12,23,27,29-34,36,38-40H,13H2,1H3/b9-3+/t23-,27-,29+,30+,31-/m1/s1
InChIKey
BWMUGBQOGNGHRB-IOUSBIGLSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.153 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.16028 237.9
[M+Na]+ 631.14222 244.1
[M-H]- 607.14572 236.1
[M+NH4]+ 626.18682 240.5
[M+K]+ 647.11616 236.1
[M+H-H2O]+ 591.15026 229.9
[M+HCOO]- 653.15120 242.4
[M+CH3COO]- 667.16685 256.7
[M+Na-2H]- 629.12767 259.8
[M]+ 608.15245 254.4
[M]- 608.15355 254.4
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.