PubChemLite - 3''-o-acetylafzelin (C23H22O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C)O

InChI

InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3

InChIKey

APRVHMRKRPHQLM-UHFFFAOYSA-N

Compound name

[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 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	208.1
[M+Na]+	497.10542	220.0
[M+NH4]+	492.15002	210.3
[M+K]+	513.07936	218.5
[M-H]-	473.10892	212.2
[M+Na-2H]-	495.09087	208.6
[M]+	474.11565	210.6
[M]-	474.11675	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

208.1

[M+Na]+

497.10542

220.0

[M+NH4]+

492.15002

210.3

[M+K]+

513.07936

218.5

[M-H]-

473.10892

212.2

[M+Na-2H]-

495.09087

208.6

[M]+

474.11565

210.6

[M]-

474.11675

210.6

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

3''-o-acetylafzelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe