PubChemLite - Myricetin 3-(6-acetylgalactoside) (C23H22O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3

InChIKey

SVRJGKAZQHHOSZ-UHFFFAOYSA-N

Compound name

[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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]+	523.10823	219.6
[M+Na]+	545.09017	224.0
[M-H]-	521.09367	216.2
[M+NH4]+	540.13477	221.2
[M+K]+	561.06411	218.2
[M+H-H2O]+	505.09821	209.9
[M+HCOO]-	567.09915	223.5
[M+CH3COO]-	581.11480	239.7
[M+Na-2H]-	543.07562	241.3
[M]+	522.10040	230.2
[M]-	522.10150	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10823

219.6

[M+Na]+

545.09017

224.0

[M-H]-

521.09367

216.2

[M+NH4]+

540.13477

221.2

[M+K]+

561.06411

218.2

[M+H-H2O]+

505.09821

209.9

[M+HCOO]-

567.09915

223.5

[M+CH3COO]-

581.11480

239.7

[M+Na-2H]-

543.07562

241.3

[M]+

522.10040

230.2

[M]-

522.10150

230.2

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

Myricetin 3-(6-acetylgalactoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe