PubChemLite - 3-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (C23H20O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C(C(OC1C(=O)O)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O

InChI

InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)

InChIKey

YXAMANJJQIUXMQ-UHFFFAOYSA-N

Compound name

3-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

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]+	505.09768	210.8
[M+Na]+	527.07962	220.7
[M+NH4]+	522.12422	211.1
[M+K]+	543.05356	221.5
[M-H]-	503.08312	213.0
[M+Na-2H]-	525.06507	209.6
[M]+	504.08985	212.2
[M]-	504.09095	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.09768

210.8

[M+Na]+

527.07962

220.7

[M+NH4]+

522.12422

211.1

[M+K]+

543.05356

221.5

[M-H]-

503.08312

213.0

[M+Na-2H]-

525.06507

209.6

[M]+

504.08985

212.2

[M]-

504.09095

212.2

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

3-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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