PubChemLite - Kaempferol 3-rhamnoside 7-xyloside (C26H28O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-12(38-25-21(34)18(31)14(29)8-36-25)7-15(16)39-23(24)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3

InChIKey

WIALSWOBTZTJMW-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-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]+	565.15518	231.0
[M+Na]+	587.13712	234.9
[M-H]-	563.14062	226.3
[M+NH4]+	582.18172	232.4
[M+K]+	603.11106	230.9
[M+H-H2O]+	547.14516	223.1
[M+HCOO]-	609.14610	234.4
[M+CH3COO]-	623.16175	238.6
[M+Na-2H]-	585.12257	253.6
[M]+	564.14735	240.7
[M]-	564.14845	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

231.0

[M+Na]+

587.13712

234.9

[M-H]-

563.14062

226.3

[M+NH4]+

582.18172

232.4

[M+K]+

603.11106

230.9

[M+H-H2O]+

547.14516

223.1

[M+HCOO]-

609.14610

234.4

[M+CH3COO]-

623.16175

238.6

[M+Na-2H]-

585.12257

253.6

[M]+

564.14735

240.7

[M]-

564.14845

240.7

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

Kaempferol 3-rhamnoside 7-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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