PubChemLite - Schembl5718781 (C22H20O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)/t16-,17-,18+,20-,22?/m0/s1

InChIKey

UWBKEKWTUMGDCN-ICNUUSJMSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-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]+	493.09768	209.7
[M+Na]+	515.07962	219.9
[M+NH4]+	510.12422	210.2
[M+K]+	531.05356	220.6
[M-H]-	491.08312	211.9
[M+Na-2H]-	513.06507	208.2
[M]+	492.08985	211.2
[M]-	492.09095	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09768

209.7

[M+Na]+

515.07962

219.9

[M+NH4]+

510.12422

210.2

[M+K]+

531.05356

220.6

[M-H]-

491.08312

211.9

[M+Na-2H]-

513.06507

208.2

[M]+

492.08985

211.2

[M]-

492.09095

211.2

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

Schembl5718781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe