PubChemLite - [3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (C23H22O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3

InChIKey

DXWGBJJLEDQBKS-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-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]+	475.12348	207.8
[M+Na]+	497.10542	219.4
[M+NH4]+	492.15002	210.0
[M+K]+	513.07936	217.7
[M-H]-	473.10892	211.8
[M+Na-2H]-	495.09087	208.5
[M]+	474.11565	210.2
[M]-	474.11675	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

207.8

[M+Na]+

497.10542

219.4

[M+NH4]+

492.15002

210.0

[M+K]+

513.07936

217.7

[M-H]-

473.10892

211.8

[M+Na-2H]-

495.09087

208.5

[M]+

474.11565

210.2

[M]-

474.11675

210.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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