PubChemLite - 6''-acetylliquiritin (C23H24O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)C4=C(O3)C=C(C=C4)O)O)O)O

InChI

InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3

InChIKey

HKUBLIRXXFRGKE-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-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]+	461.14421	205.1
[M+Na]+	483.12615	215.5
[M+NH4]+	478.17075	208.1
[M+K]+	499.10009	213.3
[M-H]-	459.12965	209.5
[M+Na-2H]-	481.11160	205.4
[M]+	460.13638	207.4
[M]-	460.13748	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14421

205.1

[M+Na]+

483.12615

215.5

[M+NH4]+

478.17075

208.1

[M+K]+

499.10009

213.3

[M-H]-

459.12965

209.5

[M+Na-2H]-

481.11160

205.4

[M]+

460.13638

207.4

[M]-

460.13748

207.4

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

6''-acetylliquiritin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe