Quercetin 3-o-acetyl-rhamnoside (C23H22O12)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O

InChI

InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3/t8-,17-,19+,22+,23-/m0/s1

InChIKey

QYSPPPJDISHVRH-ZKLNTULWSA-N

Compound name

[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

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]+	491.118376	210.9
[M+Na]+	513.100318	217.3
[M-H]-	489.103824	216.5
[M+NH4]+	508.144923	212.3
[M+K]+	529.074258	219.0
[M+H-H2O]+	473.108360	201.2
[M+HCOO]-	535.109301	218.4
[M+CH3COO]-	549.124951	235.3
[M+Na-2H]-	511.085766	208.5
[M]+	490.11055142	215.5
[M]-	490.11164858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.118376

210.9

[M+Na]+

513.100318

217.3

[M-H]-

489.103824

216.5

[M+NH4]+

508.144923

212.3

[M+K]+

529.074258

219.0

[M+H-H2O]+

473.108360

201.2

[M+HCOO]-

535.109301

218.4

[M+CH3COO]-

549.124951

235.3

[M+Na-2H]-

511.085766

208.5

[M]+

490.11055142

215.5

[M]-

490.11164858

215.5

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

Quercetin 3-o-acetyl-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe