PubChemLite - Liquiritigenin 4',7-diglucoside (C27H32O14)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2

InChIKey

UCUBMAVPVJYHIR-UHFFFAOYSA-N

Compound name

7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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]+	581.18648	234.3
[M+Na]+	603.16842	236.6
[M-H]-	579.17192	228.2
[M+NH4]+	598.21302	234.7
[M+K]+	619.14236	234.0
[M+H-H2O]+	563.17646	225.8
[M+HCOO]-	625.17740	236.7
[M+CH3COO]-	639.19305	240.8
[M+Na-2H]-	601.15387	256.7
[M]+	580.17865	240.6
[M]-	580.17975	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18648

234.3

[M+Na]+

603.16842

236.6

[M-H]-

579.17192

228.2

[M+NH4]+

598.21302

234.7

[M+K]+

619.14236

234.0

[M+H-H2O]+

563.17646

225.8

[M+HCOO]-

625.17740

236.7

[M+CH3COO]-

639.19305

240.8

[M+Na-2H]-

601.15387

256.7

[M]+

580.17865

240.6

[M]-

580.17975

240.6

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

Liquiritigenin 4',7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe