PubChemLite - Sophoricoside (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

InChIKey

ISQRJFLLIDGZEP-CMWLGVBASA-N

Compound name

5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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]+	433.11293	198.9
[M+Na]+	455.09487	211.2
[M+NH4]+	450.13947	202.1
[M+K]+	471.06881	208.9
[M-H]-	431.09837	203.4
[M+Na-2H]-	453.08032	200.2
[M]+	432.10510	201.6
[M]-	432.10620	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

198.9

[M+Na]+

455.09487

211.2

[M+NH4]+

450.13947

202.1

[M+K]+

471.06881

208.9

[M-H]-

431.09837

203.4

[M+Na-2H]-

453.08032

200.2

[M]+

432.10510

201.6

[M]-

432.10620

201.6

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

Sophoricoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe