PubChemLite - 8-hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] (C30H34O18)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3

InChIKey

LORXOTCKKVEWGS-UHFFFAOYSA-N

Compound name

[6-[2-[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]+	683.18178	246.5
[M+Na]+	705.16372	247.5
[M+NH4]+	700.20832	246.9
[M+K]+	721.13766	253.1
[M-H]-	681.16722	240.8
[M+Na-2H]-	703.14917	267.4
[M]+	682.17395	245.1
[M]-	682.17505	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.18178

246.5

[M+Na]+

705.16372

247.5

[M+NH4]+

700.20832

246.9

[M+K]+

721.13766

253.1

[M-H]-

681.16722

240.8

[M+Na-2H]-

703.14917

267.4

[M]+

682.17395

245.1

[M]-

682.17505

245.1

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

8-hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe