PubChemLite - Schembl829046 (C23H20O13)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C(=O)O)O

InChI

InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)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)/t18-,19+,20-,21-,23+/m0/s1

InChIKey

ODVPGHBKUZXZJN-DXGJXXFVSA-N

Compound name

(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-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	209.5
[M+Na]+	527.07962	214.5
[M-H]-	503.08312	214.7
[M+NH4]+	522.12422	209.7
[M+K]+	543.05356	217.4
[M+H-H2O]+	487.08766	199.7
[M+HCOO]-	549.08860	216.4
[M+CH3COO]-	563.10425	237.1
[M+Na-2H]-	525.06507	207.3
[M]+	504.08985	213.9
[M]-	504.09095	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.09768

209.5

[M+Na]+

527.07962

214.5

[M-H]-

503.08312

214.7

[M+NH4]+

522.12422

209.7

[M+K]+

543.05356

217.4

[M+H-H2O]+

487.08766

199.7

[M+HCOO]-

549.08860

216.4

[M+CH3COO]-

563.10425

237.1

[M+Na-2H]-

525.06507

207.3

[M]+

504.08985

213.9

[M]-

504.09095

213.9

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

Schembl829046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe