5,8-dihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one (C20H18O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)19(15)29-13)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18-,20+/m1/s1

InChIKey

LRTHDKCJFOCZMF-MINVPOHDSA-N

Compound name

5,8-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.097276	193.5
[M+Na]+	441.079218	200.7
[M-H]-	417.082724	199.0
[M+NH4]+	436.123823	197.9
[M+K]+	457.053158	200.2
[M+H-H2O]+	401.087260	184.4
[M+HCOO]-	463.088201	202.9
[M+CH3COO]-	477.103851	218.0
[M+Na-2H]-	439.064666	194.4
[M]+	418.08945142	194.8
[M]-	418.09054858	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.097276

193.5

[M+Na]+

441.079218

200.7

[M-H]-

417.082724

199.0

[M+NH4]+

436.123823

197.9

[M+K]+

457.053158

200.2

[M+H-H2O]+

401.087260

184.4

[M+HCOO]-

463.088201

202.9

[M+CH3COO]-

477.103851

218.0

[M+Na-2H]-

439.064666

194.4

[M]+

418.08945142

194.8

[M]-

418.09054858

194.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5,8-dihydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe