PubChemLite - Quercetin 3,7-dirhamnoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3

InChIKey

GXLQUHPXGLZNGE-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-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]+	595.16573	232.0
[M+Na]+	617.14767	232.6
[M+NH4]+	612.19227	231.9
[M+K]+	633.12161	238.6
[M-H]-	593.15117	225.5
[M+Na-2H]-	615.13312	251.2
[M]+	594.15790	229.9
[M]-	594.15900	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

232.0

[M+Na]+

617.14767

232.6

[M+NH4]+

612.19227

231.9

[M+K]+

633.12161

238.6

[M-H]-

593.15117

225.5

[M+Na-2H]-

615.13312

251.2

[M]+

594.15790

229.9

[M]-

594.15900

229.9

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

Quercetin 3,7-dirhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe