PubChemLite - Glyphoside (C23H22O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C(C(OC1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO)O)O

InChI

InChI=1S/C23H22O13/c1-8(25)33-22-19(32)17(30)15(7-24)35-23(22)36-21-18(31)16-13(29)5-10(26)6-14(16)34-20(21)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,22-24,26-30,32H,7H2,1H3

InChIKey

AIHKAQUFJMNPAR-UHFFFAOYSA-N

Compound name

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]+	507.11333	212.9
[M+Na]+	529.09527	218.2
[M-H]-	505.09877	217.1
[M+NH4]+	524.13987	212.7
[M+K]+	545.06921	220.5
[M+H-H2O]+	489.10331	203.0
[M+HCOO]-	551.10425	218.9
[M+CH3COO]-	565.11990	236.6
[M+Na-2H]-	527.08072	240.0
[M]+	506.10550	217.3
[M]-	506.10660	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11333

212.9

[M+Na]+

529.09527

218.2

[M-H]-

505.09877

217.1

[M+NH4]+

524.13987

212.7

[M+K]+

545.06921

220.5

[M+H-H2O]+

489.10331

203.0

[M+HCOO]-

551.10425

218.9

[M+CH3COO]-

565.11990

236.6

[M+Na-2H]-

527.08072

240.0

[M]+

506.10550

217.3

[M]-

506.10660

217.3

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

Glyphoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe