Schembl16927206 (C21H18O10)

Structural Information

Molecular Formula

SMILES

CC1C(=O)[C@@H](C([C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7?,19-,20?,21+/m0/s1

InChIKey

WDPQNSQNFBXQCI-KTMDGTSKSA-N

Compound name

6-[(2R,4R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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]+	431.097276	199.0
[M+Na]+	453.079218	207.7
[M-H]-	429.082724	205.1
[M+NH4]+	448.123823	203.4
[M+K]+	469.053158	206.8
[M+H-H2O]+	413.087260	190.1
[M+HCOO]-	475.088201	208.0
[M+CH3COO]-	489.103851	223.6
[M+Na-2H]-	451.064666	197.9
[M]+	430.08945142	200.9
[M]-	430.09054858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.097276

199.0

[M+Na]+

453.079218

207.7

[M-H]-

429.082724

205.1

[M+NH4]+

448.123823

203.4

[M+K]+

469.053158

206.8

[M+H-H2O]+

413.087260

190.1

[M+HCOO]-

475.088201

208.0

[M+CH3COO]-

489.103851

223.6

[M+Na-2H]-

451.064666

197.9

[M]+

430.08945142

200.9

[M]-

430.09054858

200.9

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

Schembl16927206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe