PubChemLite - [4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (C29H32O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O

InChI

InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3

InChIKey

RHJULGLSOARXMO-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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]+	621.18141	242.3
[M+Na]+	643.16335	245.7
[M-H]-	619.16685	238.8
[M+NH4]+	638.20795	243.8
[M+K]+	659.13729	240.5
[M+H-H2O]+	603.17139	233.9
[M+HCOO]-	665.17233	245.6
[M+CH3COO]-	679.18798	249.5
[M+Na-2H]-	641.14880	265.3
[M]+	620.17358	253.7
[M]-	620.17468	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.18141

242.3

[M+Na]+

643.16335

245.7

[M-H]-

619.16685

238.8

[M+NH4]+

638.20795

243.8

[M+K]+

659.13729

240.5

[M+H-H2O]+

603.17139

233.9

[M+HCOO]-

665.17233

245.6

[M+CH3COO]-

679.18798

249.5

[M+Na-2H]-

641.14880

265.3

[M]+

620.17358

253.7

[M]-

620.17468

253.7

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

[4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe