PubChemLite - 6''-o-acetylastragalin (C23H22O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3

InChIKey

AKENCGNASJPQNR-UHFFFAOYSA-N

Compound name

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-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]+	491.11838	211.0
[M+Na]+	513.10032	221.8
[M+NH4]+	508.14492	212.3
[M+K]+	529.07426	221.2
[M-H]-	489.10382	214.1
[M+Na-2H]-	511.08577	210.5
[M]+	490.11055	212.9
[M]-	490.11165	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11838

211.0

[M+Na]+

513.10032

221.8

[M+NH4]+

508.14492

212.3

[M+K]+

529.07426

221.2

[M-H]-

489.10382

214.1

[M+Na-2H]-

511.08577

210.5

[M]+

490.11055

212.9

[M]-

490.11165

212.9

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

6''-o-acetylastragalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe