Kaempferide 3-o-glucoside (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H22O11/c1-30-11-4-2-9(3-5-11)20-21(17(27)15-12(25)6-10(24)7-13(15)31-20)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1

InChIKey

MQVRGDZCYDEQML-LFXZADKFSA-N

Compound name

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(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]+	463.123476	205.0
[M+Na]+	485.105418	211.6
[M-H]-	461.108924	210.4
[M+NH4]+	480.150023	207.6
[M+K]+	501.079358	212.1
[M+H-H2O]+	445.113460	195.3
[M+HCOO]-	507.114401	213.6
[M+CH3COO]-	521.130051	227.9
[M+Na-2H]-	483.090866	204.5
[M]+	462.11565142	208.8
[M]-	462.11674858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.123476

205.0

[M+Na]+

485.105418

211.6

[M-H]-

461.108924

210.4

[M+NH4]+

480.150023

207.6

[M+K]+

501.079358

212.1

[M+H-H2O]+

445.113460

195.3

[M+HCOO]-

507.114401

213.6

[M+CH3COO]-

521.130051

227.9

[M+Na-2H]-

483.090866

204.5

[M]+

462.11565142

208.8

[M]-

462.11674858

208.8

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

Kaempferide 3-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe