PubChemLite - Prim-o-glucosylcimifugin (C22H28O11)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1

InChIKey

XIUVHOSBSDYXRG-UVTAEQIVSA-N

Compound name

(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-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]+	469.17043	205.5
[M+Na]+	491.15237	211.0
[M-H]-	467.15587	209.9
[M+NH4]+	486.19697	210.4
[M+K]+	507.12631	212.9
[M+H-H2O]+	451.16041	199.9
[M+HCOO]-	513.16135	210.9
[M+CH3COO]-	527.17700	230.8
[M+Na-2H]-	489.13782	206.5
[M]+	468.16260	211.7
[M]-	468.16370	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17043

205.5

[M+Na]+

491.15237

211.0

[M-H]-

467.15587

209.9

[M+NH4]+

486.19697

210.4

[M+K]+

507.12631

212.9

[M+H-H2O]+

451.16041

199.9

[M+HCOO]-

513.16135

210.9

[M+CH3COO]-

527.17700

230.8

[M+Na-2H]-

489.13782

206.5

[M]+

468.16260

211.7

[M]-

468.16370

211.7

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

Prim-o-glucosylcimifugin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe