Isorhamnetin-3-o-.beta.-d-glucopyranoside (C23H24O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1

InChIKey

ACDZACLWASKTRT-VQGUZFFKSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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]+	477.139146	208.0
[M+Na]+	499.121088	214.0
[M-H]-	475.124594	211.4
[M+NH4]+	494.165693	210.8
[M+K]+	515.095028	213.2
[M+H-H2O]+	459.129130	198.6
[M+HCOO]-	521.130071	215.5
[M+CH3COO]-	535.145721	230.2
[M+Na-2H]-	497.106536	205.5
[M]+	476.13132142	210.1
[M]-	476.13241858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.139146

208.0

[M+Na]+

499.121088

214.0

[M-H]-

475.124594

211.4

[M+NH4]+

494.165693

210.8

[M+K]+

515.095028

213.2

[M+H-H2O]+

459.129130

198.6

[M+HCOO]-

521.130071

215.5

[M+CH3COO]-

535.145721

230.2

[M+Na-2H]-

497.106536

205.5

[M]+

476.13132142

210.1

[M]-

476.13241858

210.1

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

Isorhamnetin-3-o-.beta.-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe