PubChemLite - 6''-o-acetylgenistin (C23H22O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1

InChIKey

DXWGBJJLEDQBKS-LDBVRRDLSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

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]+	475.12348	206.8
[M+Na]+	497.10542	212.6
[M-H]-	473.10892	213.1
[M+NH4]+	492.15002	209.2
[M+K]+	513.07936	213.6
[M+H-H2O]+	457.11346	197.0
[M+HCOO]-	519.11440	215.9
[M+CH3COO]-	533.13005	230.8
[M+Na-2H]-	495.09087	206.0
[M]+	474.11565	210.8
[M]-	474.11675	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

206.8

[M+Na]+

497.10542

212.6

[M-H]-

473.10892

213.1

[M+NH4]+

492.15002

209.2

[M+K]+

513.07936

213.6

[M+H-H2O]+

457.11346

197.0

[M+HCOO]-

519.11440

215.9

[M+CH3COO]-

533.13005

230.8

[M+Na-2H]-

495.09087

206.0

[M]+

474.11565

210.8

[M]-

474.11675

210.8

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

6''-o-acetylgenistin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe