Flavanomarein (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1

InChIKey

DGGOLFCPSUVVHX-RTHJTPBESA-N

Compound name

(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	451.123476	202.1
[M+Na]+	473.105418	206.8
[M-H]-	449.108924	205.5
[M+NH4]+	468.150023	204.4
[M+K]+	489.079358	206.9
[M+H-H2O]+	433.113460	193.2
[M+HCOO]-	495.114401	206.8
[M+CH3COO]-	509.130051	224.4
[M+Na-2H]-	471.090866	200.2
[M]+	450.11565142	201.3
[M]-	450.11674858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.123476

202.1

[M+Na]+

473.105418

206.8

[M-H]-

449.108924

205.5

[M+NH4]+

468.150023

204.4

[M+K]+

489.079358

206.9

[M+H-H2O]+

433.113460

193.2

[M+HCOO]-

495.114401

206.8

[M+CH3COO]-

509.130051

224.4

[M+Na-2H]-

471.090866

200.2

[M]+

450.11565142

201.3

[M]-

450.11674858

201.3

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

Flavanomarein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe