PubChemLite - Yuanhuanin (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C22H22O11/c1-30-10-5-15-18(13(26)7-14(31-15)9-2-3-11(24)12(25)4-9)16(6-10)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey

ZXVSQQSRCKKYLS-MIUGBVLSSA-N

Compound name

2-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	463.12348	205.0
[M+Na]+	485.10542	211.6
[M-H]-	461.10892	210.4
[M+NH4]+	480.15002	207.6
[M+K]+	501.07936	212.1
[M+H-H2O]+	445.11346	195.3
[M+HCOO]-	507.11440	213.6
[M+CH3COO]-	521.13005	227.9
[M+Na-2H]-	483.09087	204.5
[M]+	462.11565	208.8
[M]-	462.11675	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

205.0

[M+Na]+

485.10542

211.6

[M-H]-

461.10892

210.4

[M+NH4]+

480.15002

207.6

[M+K]+

501.07936

212.1

[M+H-H2O]+

445.11346

195.3

[M+HCOO]-

507.11440

213.6

[M+CH3COO]-

521.13005

227.9

[M+Na-2H]-

483.09087

204.5

[M]+

462.11565

208.8

[M]-

462.11675

208.8

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

Yuanhuanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe